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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
10 |
Pages |
6141-6147 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. |
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Wos |
000461537400035 |
Publication Date |
2019-03-14 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access: Available from 21.02.2020
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Notes |
Fonds Wetenschappelijk Onderzoek, 11V8915N ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:158117 |
Serial |
5160 |
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Permanent link to this record |
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Author |
Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A. |
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Title |
Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
19 |
Pages |
12104-12116 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion. |
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Wos |
000468368800009 |
Publication Date |
2019-05-16 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 26.04.2020
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Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159976 |
Serial |
5174 |
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Permanent link to this record |
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Author |
Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. |
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Title |
C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
19 |
Pages |
12485-12499 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications. |
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Wos |
000468368800053 |
Publication Date |
2019-04-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
81 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:160323 |
Serial |
5196 |
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Permanent link to this record |
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Author |
Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Single-layer Janus-type platinum dichalcogenides and their heterostructures |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
7 |
Pages |
4549-4557 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications. |
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Wos |
000459836900071 |
Publication Date |
2019-01-24 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:158617 |
Serial |
5229 |
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Permanent link to this record |
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Author |
Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. |
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Title |
CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
11 |
Pages |
6516-6525 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. |
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Wos |
000462260700024 |
Publication Date |
2019-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:159422 |
Serial |
5281 |
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Permanent link to this record |
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Author |
Vermeiren, V.; Bogaerts, A. |
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Title |
Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
29 |
Pages |
17650-17665 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). |
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Wos |
000477785000003 |
Publication Date |
2019-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
1 |
Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions. |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:161621 |
Serial |
5289 |
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Permanent link to this record |
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Author |
Borah, R.; Verbruggen, S.W. |
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Title |
Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
50 |
Pages |
30594-30603 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. |
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Wos |
000503919500061 |
Publication Date |
2019-11-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:164530 |
Serial |
5938 |
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Permanent link to this record |
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Author |
Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. |
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Title |
Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
43 |
Pages |
26201-26210 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. |
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Place of Publication |
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Wos |
000493865700019 |
Publication Date |
2019-10-03 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:164664 |
Serial |
6310 |
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Permanent link to this record |
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Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
51 |
Pages |
31232-31237 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
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Place of Publication |
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Wos |
000505632900050 |
Publication Date |
2019-12-03 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
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Permanent link to this record |
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Author |
Van den Broek, W.; Reed, B.W.; Béché, A.; Velazco, A.; Verbeeck, J.; Koch, C.T. |
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Title |
Various compressed sensing setups evaluated against Shannon sampling under constraint of constant illumination |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
IEEE transactions on computational imaging |
Abbreviated Journal |
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Volume |
5 |
Issue |
3 |
Pages |
502-514 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Under the constraint of constant illumination, an information criterion is formulated for the Fisher information that compressed sensing measurements in optical and transmission electron microscopy contain about the underlying parameters. Since this approach requires prior knowledge of the signal's support in the sparse basis, we develop a heuristic quantity, the detective quantum efficiency (DQE), that tracks this information criterion well without this knowledge. In this paper, it is shown that for the investigated choice of sensing matrices, and in the absence of read-out noise, i.e., with only Poisson noise present, compressed sensing does not raise the amount of Fisher information in the recordings above that of Shannon sampling. Furthermore, enabled by the DQE's analytical tractability, the experimental designs are optimized by finding out the optimal fraction of on pixels as a function of dose and read-out noise. Finally, we introduce a regularization and demonstrate, through simulations and experiment, that it yields reconstructions attaining minimum mean squared error at experimental settings predicted by the DQE as optimal. |
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Wos |
000480352600013 |
Publication Date |
2019-01-24 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2333-9403 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.546 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Hercules fund from the Flemish Government (Qu-Ant-EM microscope used for the experimental data). The work of W. Van den Broek was supported by the DFG under Grant BR 5095/2-1 (Compressed sensing in ptychography and transmission electron microscopy). The work of A. Beche, A. Velazco, and J. Verbeeck was supported by the FWO under Grant G093417N (Compressed sensing enabling low dose imaging in transmission electron microscopy). The work of Christoph T. Koch was supported by the DFG under Grant CRC 951. The associate editor coordinating the review of this manuscript and approving it for publication was Dr. Chrysanthe Preza. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161792 |
Serial |
5368 |
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Permanent link to this record |
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Author |
Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A. |
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Title |
Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Oxidative medicine and cellular longevity |
Abbreviated Journal |
Oxid Med Cell Longev |
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Volume |
2019 |
Issue |
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Pages |
1-11 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP. |
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Wos |
000492999000001 |
Publication Date |
2019-06-17 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1942-0900 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.593 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was financially supported by the Research Foundation Flanders (FWO) (grant number 1200219N). |
Approved |
Most recent IF: 4.593 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:160118 |
Serial |
5180 |
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Permanent link to this record |
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Author |
Privat-Maldonado, A.; Schmidt, A.; Lin, A.; Weltmann, K.-D.; Wende, K.; Bogaerts, A.; Bekeschus, S. |
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Title |
ROS from Physical Plasmas: Redox Chemistry for Biomedical Therapy |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Oxidative medicine and cellular longevity |
Abbreviated Journal |
Oxid Med Cell Longev |
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Volume |
2019 |
Issue |
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Pages |
1-29 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Physical plasmas generate unique mixes of reactive oxygen and nitrogen species (RONS or ROS). Only a bit more than a decade ago, these plasmas, operating at body temperature, started to be considered for medical therapy with considerably little mechanistic redox chemistry or biomedical research existing on that topic at that time. Today, a vast body of evidence is available on physical plasma-derived ROS, from their spatiotemporal resolution in the plasma gas phase to sophisticated chemical and biochemical analysis of these species once dissolved in liquids. Data from<italic>in silico</italic>analysis dissected potential reaction pathways of plasma-derived reactive species with biological membranes, and<italic>in vitro</italic>and<italic>in vivo</italic>experiments in cell and animal disease models identified molecular mechanisms and potential therapeutic benefits of physical plasmas. In 2013, the first medical plasma systems entered the European market as class IIa devices and have proven to be a valuable resource in dermatology, especially for supporting the healing of chronic wounds. The first results in cancer patients treated with plasma are promising, too. Due to the many potentials of this blooming new field ahead, there is a need to highlight the main concepts distilled from plasma research in chemistry and biology that serve as a mechanistic link between plasma physics (how and which plasma-derived ROS are produced) and therapy (what is the medical benefit). This inevitably puts cellular membranes in focus, as these are the natural interphase between ROS produced by plasmas and translation of their chemical reactivity into distinct biological responses. |
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Wos |
000493001000003 |
Publication Date |
2019-10-08 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1942-0900 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.593 |
Times cited |
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Open Access |
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Notes |
KW and SB acknowledge funding by the German Federal Ministry of Education and Research (grant numbers 03Z22DN11 and 03Z22DN12). The work of SB is further supported by the European Social Fund (grant number ESF/14-BM-A55-0006). APM and AB acknowledge funding by the Methusalem Project. AL acknowledges funding from the Research Foundation Flanders (grant number 12S9218N). APM thanks Yury Gorbanev for his assistance with the preparation of this review. |
Approved |
Most recent IF: 4.593 |
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Call Number |
PLASMANT @ plasmant @c:irua:163476 |
Serial |
5373 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Zhang, Q.-Z.; Zhang, Y.-R.; Van Laer, K.; Wang, W. |
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Title |
Burning questions of plasma catalysis: Answers by modeling |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
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Volume |
337 |
Issue |
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Pages |
3-14 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is promising for various environmental, energy and chemical synthesis applications, but the underlying mechanisms are far from understood. Modeling can help to obtain a better insight in these mechanisms. Some burning questions relate to the plasma behavior inside packed bed reactors and whether plasma can penetrate into catalyst pores. In this paper, we try to provide answers to these questions, by means of both fluid modeling and particle-in-cell/Monte Carlo collision simulations. We present a short overview of recent findings obtained in our group by means of modeling, i.e., the enhanced electric field near the contact points and the streamer propagation through the packing in packed bed reactors, as well as the plasma behavior in catalyst pores, to determine the minimum pore size in which plasma streamers can penetrate. |
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Wos |
000482179500002 |
Publication Date |
2019-04-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0920-5861 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.636 |
Times cited |
7 |
Open Access |
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Notes |
University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc”; “CryoEtch” within Horizon2020, 657304 702604 ;We would like to thank H.-H. Kim for performing experiments to validate the modeling of streamer propagation in packed bed reactors. We acknowledge financial support from the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc” and “CryoEtch” within Horizon2020 (Grant Nos. 657304 and 702604). |
Approved |
Most recent IF: 4.636 |
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Call Number |
PLASMANT @ plasmant @c:irua:161775 |
Serial |
5356 |
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Permanent link to this record |
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Author |
Gaetani, C.; Gheno, G.; Borroni, M.; De Wael, K.; Moretto, L.M.; Ugo, P. |
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Title |
Nanoelectrode ensemble immunosensing for the electrochemical identification of ovalbumin in works of art |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Electrochimica acta |
Abbreviated Journal |
Electrochim Acta |
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Volume |
312 |
Issue |
312 |
Pages |
72-79 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
This research is aimed to the study and application of an electrochemical immunosensor for the detection of ovalbumin (OVA) from egg white (or albumen) used as a binder in some works of art, such as some historical photographic prints and tempera paintings. The immunosensor takes advantage of the interesting biodetection capabilities offered by nanoelectrode ensembles (NEEs). The NEEs used to this aim are prepared by template deposition of gold nanoelectrodes within the pores of track-etched polycarbonate (PC) membranes. The affinity of polycarbonate for proteins is exploited to capture OVA from the aqueous extract obtained by incubation in phosphate buffer of a small sample fragment (<1 mg). The captured protein is reacted selectively with anti-OVA antibody, labelled with glucose oxidase (GOx). In the case of positive response, the addition of the GOx substrate (i.e. glucose) and a suitable redox mediator (a ferrocenyl derivative) reflects in the up rise of an electrocatalytic oxidation current, which depends on the OVA amount captured on the NEE, this amount correlating with OVA concentration in the extract. After optimization, the sensor is successfully applied to identify OVA in photographic prints dating back to the late 19th century, as well as in ancient tempera paintings from the 15th and 18th centuries. |
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Wos |
000468595500008 |
Publication Date |
2019-04-29 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
0013-4686 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.798 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.798 |
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Call Number |
UA @ admin @ c:irua:159573 |
Serial |
5743 |
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Permanent link to this record |
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Author |
Cassidy, S.J.; Pitcher, M.J.; Lim, J.J.K.; Hadermann, J.; Allen, J.P.; Watson, G.W.; Britto, S.; Chong, E.J.; Free, D.G.; Grey, C.P.; Clarke, S.J. |
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Title |
Layered CeSO and LiCeSO oxide chalcogenides obtained via topotactic oxidative and reductive transformations |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
58 |
Issue |
6 |
Pages |
3838-3850 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The chemical accessibility of the Celv oxidation state enables redox chemistry to be performed on the naturally coinagemetal -deficient phases CeM1-xSO (M = Cu, Ag). A metastable black compound with the PbFC1 structure type (space group P4/nmm: a = 3.8396(1) angstrom, c = 6.607(4) angstrom, V = 97.40(6) angstrom(3)) and a composition approaching CeSO is obtained by deintercalation of Ag from CeAg0.8SO. High-resolution transmission electron microscopy reveals the presence of large defect-free regions in CeSO, but stacking faults are also evident which can be incorporated into a quantitative model to account for the severe peak anisotropy evident in all the highresolution X-ray and neutron diffractograms of bulk CeSO samples; these suggest that a few percent of residual Ag remains. A strawcolored compound with the filled PbFCI (i.e., ZrSiCuAs- or HfCuSi2type) structure (space group P4/nmm: a = 3.98171(1) angstrom, c = 8.70913(5) angstrom, V = 138.075(1) angstrom 3) and a composition close to LiCeSO, but with small amounts of residual Ag, is obtained by direct reductive lithiation of CeAga8S0 or by insertion of Li into CeSO using chemical or electrochemical means. Computation of the band structure of pure, stoichiometric CeSO predicts it to be a Ce' compound with the 4f-states lying approximately 1 eV above the sulfide-dominated valence band maximum. Accordingly, the effective magnetic moment per Ce ion measured in the CeSO samples is much reduced from the value found for the Ce3+-containing LiCeSO, and the residual paramagnetism corresponds to the Ce3+ ions remaining due to the presence of residual Ag, which presumably reflects the difficulty of stabilizing Ce' in the presence of sulfide (S2-). Comparison of the behavior of CeCu0.8SO with that of CeCu0.8SO reveals much slower reaction kinetics associated with the Cu,_xS layers, and this enables intermediate CeCui LixSO phases to be isolated. |
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Wos |
000461978700036 |
Publication Date |
2019-02-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; We thank the UK EPSRC (EP/M020517/1 and EP/P018874/1), the Leverhulme Trust (RPG-2014-221), and Science Foundation Ireland (Grant 12/IA/1414) for funding and the EPSRC for additional studentship support. We acknowledge the ISIS pulsed neutron and muon source and the Diamond Light Source Ltd. (EE13284 and EE18786) and the ESRF for the award of beam time. We thank Dr. R I. Smith for assistance on the neutron beamlines, Dr. A. Baker and Dr. C. Murray for support on III, and Dr. C. Curls for support on ID31. ; |
Approved |
Most recent IF: 4.857 |
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Call Number |
UA @ admin @ c:irua:159426 |
Serial |
5253 |
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Permanent link to this record |
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Author |
Tunca, B.; Lapauw, T.; Delville, R.; Neuville, D.R.; Hennet, L.; Thiaudiere, D.; Ouisse, T.; Hadermann, J.; Vleugels, J.; Lambrinou, K. |
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Title |
Synthesis and Characterization of Double Solid Solution (Zr,Ti)(2)(Al,Sn)C MAX Phase Ceramics |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
58 |
Issue |
10 |
Pages |
6669-6683 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Quasi phase-pure (>98 wt %) MAX phase solid solution ceramics with the (ZryTi)(2)(Al-0.5,Sn-0.5)C stoichiometry and variable Zr/Ti ratios were synthesized by both reactive hot pressing and pressureless sintering of ZrH2, TiH2, Al, Sn, and C powder mixtures. The influence of the different processing parameters, such as applied pressure and sintering atmosphere, on phase purity and microstructure of the produced ceramics was investigated. The addition of Sn to the (Zr,Ti)(2)AlC system was the key to achieve phase purity. Its effect on the crystal structure of a 211-type MAX phase was assessed by calculating the distortions of the octahedral M6C and trigonal M(6)A prisms due to steric effects. The M(6)A prismatic distortion values were found to be smaller in Sn-containing double solid solutions than in the (Zr,Ti)(2)AlC MAX phases. The coefficients of thermal expansion along the < a > and < c > directions were measured by means of Rietveld refinement of high-temperature synchrotron X-ray diffraction data of (Zr1-x,Ti-x)(2)(Al-0.5,Sn-0.5)C MAX phase solid solutions with x = 0, 0.3, 0.7, and 1. The thermal expansion coefficient data of the Ti-2(Al-0.5,Sn-0.5)C solid solution were compared with those of the Ti2AlC and Ti2SnC ternary compounds. The thermal expansion anisotropy increased in the (Zr,Ti)(2)(Al-0.5,Sn-0.5)C double solid solution MAX phases as compared to the Zr-2(Al-0.5,Sn-0.5)C and Ti-2(Al-0.5,Sn-0.5)C end-members. |
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Wos |
000469304700014 |
Publication Date |
2019-05-01 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
3 |
Open Access |
Not_Open_Access |
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Notes |
; H. Roussel and D. Pinek are acknowledged for the Ti<INF>2</INF>SnC single-crystal production and high-temperature XRD measurements performed at Grenoble INP-LMGP-CMTC. This research was funded partly by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/2007-2013 under Grant Agreement No. 604862 (FP7MatISSE), and partly by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). T.L. thanks the Agency for Innovation by Science and Technology (IWT), Flanders, Belgium, for Ph.D. Grant No. 131081. B.T. acknowledges the financial support of the SCK.CEN Academy for Nuclear Science and Technology. All authors gratefully acknowledge Synchrotron SOLEIL for the allocated time at the DIFFABS beamline in association with Project 20161410 entitled “Investigation of (Zr-Ti)-Al-C MAX phases with in-situ high-temperature XRD” and the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM). ; |
Approved |
Most recent IF: 4.857 |
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Call Number |
UA @ admin @ c:irua:160318 |
Serial |
5261 |
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Permanent link to this record |
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Author |
Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A. |
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Title |
Exsolution of SrO during the Topochemical Conversion of LaSr3CoRuO8to the Oxyhydride LaSr3CoRuO4H4 |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
58 |
Issue |
21 |
Pages |
14863-14870 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions. |
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Wos |
000494894400062 |
Publication Date |
2019-11-04 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
1 |
Open Access |
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Notes |
We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N. |
Approved |
Most recent IF: 4.857 |
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Call Number |
EMAT @ emat @c:irua:164625 |
Serial |
5434 |
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Permanent link to this record |
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Author |
Hofman, J.; Castanheiro, A.; Nuyts, G.; Joosen, S.; Spassov, S.; Blust, R.; De Wael, K.; Lenaerts, S.; Samson, R. |
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Title |
Impact of urban street canyon architecture on local atmospheric pollutant levels and magneto-chemical PM10 composition : an experimental study in Antwerp, Belgium |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
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Volume |
712 |
Issue |
712 |
Pages |
135534 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
As real-life experimental data on natural ventilation of atmospheric pollution levels in urban street canyons is still scarce and has proven to be complex, this study, experimentally evaluated the impact of an urban street canyon opening on local atmospheric pollution levels, during a 2-week field campaign in a typical urban street canyon in Antwerp, Belgium. Besides following up on atmospheric particulate matter (PM), ultrafine particles (UFPs) and black carbon (BC) levels, the magneto-chemical PM10 composition was quantified to identify contributions of specific elements in enclosed versus open street canyon sections. Results indicated no higher overall PM, UFP and BC concentrations at the enclosed site compared to the open site, but significant day-to-day variability between both monitoring locations, depending on the experienced wind conditions. On days with oblique wind regimes (4 out of 14), natural ventilation was observed at the open location while higher element contributions of Ca, Fe, Co, Ni, Cu, Zn and Sr were exhibited at the enclosed location. Magnetic properties correlated with the PM10 filter loading, and elemental content of Fe, Cr, Mn and Ti. Magnetic bivariate ratios identified finel-grained magnetite carriers with grain sizes below 0.1 μm, indicating similar magnetic source contributions at both monitoring locations. Our holistic approach, combining atmospheric monitoring with magneto-chemical PM characterization has shown the complex impact of real-life wind flow regimes, different source contributions and local traffic dynamics on the resulting pollutant concentrations and contribute to a better understanding on the urban ventilation processes of atmospheric pollution. |
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Wos |
000512369600078 |
Publication Date |
2019-11-25 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.9 |
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Call Number |
UA @ admin @ c:irua:165459 |
Serial |
5654 |
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Permanent link to this record |
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Author |
Moretti, M.; Van Passel, S.; Camposeo, S.; Pedrero, F.; Dogot, T.; Lebailly, P.; Vivaldi, G.A. |
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Title |
Modelling environmental impacts of treated municipal wastewater reuse for tree crops irrigation in the Mediterranean coastal region |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
|
|
Volume |
660 |
Issue |
660 |
Pages |
1513-1521 |
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Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Wastewater reuse provides valuable solutions to solve the societal challenges of decreasing availability and limiting access to secure water resources. The present study quantifies the environmental performance of nectarine orchards irrigation using treated municipal wastewater (TMW) and surface water using a unique dataset based on field experimental data. Climate change, toxicity (for human and freshwater), eutrophication (marine and freshwater) and acidification impacts were analysed using the impact assessment method suggested by the International Reference Life Cycle Data System (ILCD). The water footprint associated to the life cycles of each system has been estimated using the Available WAter REmaining (AWARE) method. Monte Carlo simulation was used to assess data uncertainty. The irrigation of nectarine orchards using TMW performs better than the irrigation using surface water for eutrophication impact categories. Compared with surface water resources, the potential impacts of TMW reuse in agriculture on climate change and toxicity are affected by the wastewater treatment phase (WWT). Only eutrophication and acidification burdens are generated by in-field substitution of surface water with TMW. Considering human and ecosystem water demand, the irrigation with TMW increases water consumption of 19.12 m3 per kg of nectarine produced. Whereas, it shows a positive contribution to water stress (−0.19 m3) if only human water demand is considered. This study provides important results that allow for a better understanding of the potential environmental consequences of TMW reuse in agriculture. It suggests that embracing the type of WWTs, the replacement of fertilizers, the effects on water scarcity and ecosystem quality might be useful to redefine water reuse regulations and increase public acceptance for the reuse of TMW in agriculture. Moreover, this study reveals the need for developing consensus and standardized guidance for life cycle analysis of water reuse applications. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000457725700145 |
Publication Date |
2019-01-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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Impact Factor |
4.9 |
Times cited |
4 |
Open Access |
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Notes |
; The authors would like to thank the EU, MIUR and FNRS for funding, in the frame of the collaborative international Consortium DESERT financed under the ERA-NET WaterWorks2014 Cofunded Call. This ERA-NET is an integral part of the 2015 Joint Activities developed by the “Water Challenges for a Changing World Joint Programme Initiative (Water JPI)”. G.A. Vivaldi would like to thank also the Regione Puglia for the support from the “Fondo di Sviluppo e Coesione” 2007-2013 – APQ Ricerca Regione Puglia “Programma regionale a sostegno della specializzazione intelligente e della sostenibilita sociale ed ambientale – FutureInResearch”. ; |
Approved |
Most recent IF: 4.9 |
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Call Number |
UA @ admin @ c:irua:156931 |
Serial |
6227 |
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Permanent link to this record |
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Author |
Tan, X.; McCabe, E.E.; Orlandi, F.; Manuel, P.; Batuk, M.; Hadermann, J.; Deng, Z.; Jin, C.; Nowik, I.; Herber, R.; Segre, C.U.; Liu, S.; Croft, M.; Kang, C.-J.; Lapidus, S.; Frank, C.E.; Padmanabhan, H.; Gopalan, V.; Wu, M.; Li, M.-R.; Kotliar, G.; Walker, D.; Greenblatt, M. |
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Title |
MnFe0.5Ru0.5O3 : an above-room-temperature antiferromagnetic semiconductor |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
7 |
Issue |
3 |
Pages |
509-522 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A transition-metal-only MnFe0.5Ru0.5O3 polycrystalline oxide was prepared by a reaction of starting materials MnO, MnO2, Fe2O3, RuO2 at 6 GPa and 1873 K for 30 minutes. A combination of X-ray and neutron powder diffraction refinements indicated that MnFe0.5Ru0.5O3 adopts the corundum (alpha-Fe2O3) structure type with space group R (3) over barc, in which all metal ions are disordered. The centrosymmetric nature of the MnFe0.5Ru0.5O3 structure is corroborated by transmission electron microscopy, lack of optical second harmonic generation, X-ray absorption near edge spectroscopy, and Mossbauer spectroscopy. X-ray absorption near edge spectroscopy of MnFe0.5Ru0.5O3 showed the oxidation states of Mn, Fe, and Ru to be 2+/3+, 3+, and similar to 4+, respectively. Resistivity measurements revealed that MnFe0.5Ru0.5O3 is a semiconductor. Magnetic measurements and magnetic structure refinements indicated that MnFe0.5Ru0.5O3 orders antiferromagnetically around 400 K, with magnetic moments slightly canted away from the c axis. Fe-57 Mossbauer confirmed the magnetic ordering and Fe3+ (S = 5/2) magnetic hyperfine splitting. First principles calculations are provided to understand the electronic structure more thoroughly. A comparison of synthesis and properties of MnFe0.5Ru0.5O3 and related corundum Mn2BB'O-6 derivatives is discussed. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000458780300004 |
Publication Date |
2018-11-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; M. G. thanks the NSF-DMR-1507252 grant of the United States. X. T. was supported by the “Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy'' under DOE Grant No. DE-FOA-0001276. G. K. and C. J. K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. EEM is grateful to the Leverhulme Trust (RPG-2017-362). M. R. Li and M. X. Wu are supported by the ”One Thousand Youth Talents'' Program of China. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research used the ISS, 8-ID and TES, 8-BM beamlines at the National Synchrotron Light Source II (NSLS-II), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. Without the valuable aid/support of the NSLS-II staff scientists Eli Stavitski, Klaus Attenkofer, and Paul Northrup this phase of the work could not have been performed. The work at IOPCAS was supported by NSF & MOST of China through research projects. H. R. and V. G. acknowledge NSF-MRSEC Center for Nanoscale Science at Penn State through the grant number DMR-1420620. The authors would like to thank Ms Jean Hanley at Lamont-Doherty Earth Observatory in Columbia University for making the high-pressure assemblies. The authors acknowledge the science and technology facility council (STFC) UK for the provision of neutron beam time. The authors would like to thank Daniel Nye for help on the Rigaku SmartLab X-ray diffractometer instrument in the Materials Characterization Laboratory at the ISIS Neutron and Muon Source. ; |
Approved |
Most recent IF: 5.256 |
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Call Number |
UA @ admin @ c:irua:157564 |
Serial |
5264 |
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Permanent link to this record |
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Author |
Cautaerts, N.; Delville, R.; Stergar, E.; Schryvers, D.; Verwerft, M. |
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Title |
Characterization of (Ti,Mo,Cr)C nanoprecipitates in an austenitic stainless steel on the atomic scale |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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Volume |
164 |
Issue |
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Pages |
90-98 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanometer sized (Ti,Mo,Cr)C (MX-type) precipitates that grew in a 24% cold worked Ti-stabilized austenitic stainless steel (grade DIN 1.4970, member of the 15-15Ti austenitic stainless steels) after heat treatment were fully characterized with transmission electron microscopy (TEM), probe corrected high angle annular dark field scanning transmission electron microscopy (HR-HAADF STEM), and atom probe tomography (APT). The precipitates shared the cube-on-cube orientation with the matrix and were facetted on {111} planes, yielding octahedral and elongated octahedral shapes. The misfit dislocations were believed to have Burgers vectors a/6<112> which was verified by geometrical phase analysis (GPA) strain mapping of a matrix-precipitate interface. The dislocations were spaced five to seven atomic
planes apart, on average slightly wider than expected for the lattice parameters of steel and TiC. Quantitative atom probe tomography analysis of the precipitates showed that precipitates were significantly enriched in Mo, Cr and V, and that they were hypostoichiometric with respect to C. These findings were consistent with a reduced lattice parameter. The precipitates were found primarily on Shockley
partial dislocations originating from the original perfect dislocation network. These novel findings could contribute to the understanding of how TiC nanoprecipitates interact with point defects and matrix dislocations. This is essential for the application of these Ti-stabilized steels in high temperature environments or fast spectrum nuclear fission reactors. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000456902800008 |
Publication Date |
2018-10-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6454 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.301 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 12.10.2020
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Notes |
This work was supported by ENGIE [contract number 2015-AC- 007 e BSUEZ6900]; the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07- 051D14517 as part of a Nuclear Science User Facilities experiment; and by the MYRRHA program in development at SCKCEN, Belgium. Special thanks to Dr. H. Mezerji and Dr. T. Altantzis for the work on the FEI Titan microscope.We also want to thank Ms. J. Burns for the help on the FIB and Dr. Y. Wu at CAES for conducting the APT measurements. |
Approved |
Most recent IF: 5.301 |
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Call Number |
EMAT @ emat @c:irua:154873UA @ admin @ c:irua:154873 |
Serial |
5060 |
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Permanent link to this record |
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Author |
Zhang, Z.; Rosalie, J.M.; Medhekar, N.V.; Bourgeois, L. |
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Title |
Resolving the FCC/HCP interfaces of the \gamma'(Ag2Al) precipitate phase in aluminium |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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Volume |
174 |
Issue |
174 |
Pages |
116-130 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The gamma'(Ag2Al) phase in the Al-Ag alloy system has served as a textbook example for understanding phase transformations, precipitating hexagonal close-packed (HCP) crystals in the face-centred cubic (FCC) aluminium matrix. The gamma' precipitates display fully coherent interfaces at their broad facets and semicoherent interfaces at their edges. Shockley partial dislocations are expected to decorate the semicoherent interface due to the FCC-HCP structural transformation. Determining the exact locations and core structures of interfacial dislocations, however, remains challenging. In this study, we used aberration-corrected scanning transmission electron microscopy and atomistic simulations to re-visit this classical system. We characterised and explained the Ag segregation at coherent interfaces in the early stage of precipitation. For semicoherent interfaces, interfacial dislocations and reconstructions were revealed by bridging advanced microstructure characterisation and atomistic simulations. In particular, we discovered a new FCC/HCP interfacial structure that displays a unique combination of Shockley partial, Lomer-Cottrell and Hirth dislocations that evolve from the known interfacial structure purely composed by Shockley partial dislocations. Our findings show that the FCC-HCP transformation is more complex than hitherto considered, due to the interplay between structure and composition confined at interfaces. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000474501300011 |
Publication Date |
2019-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6454 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.301 |
Times cited |
3 |
Open Access |
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Notes |
; The authors acknowledge funding from the Australian Research Council (LE0454166, LE110100223), the Victorian State Government and Monash University for instrumentation, and use of the facilities within the Monash Centre for Electron Microscopy. LB and NM acknowledge the financial support of the Australian Research Council (DP150100558). The authors also gratefully acknowledge the computational support from Monash Advanced Research Computing Hybrid, the National Computational Infrastructure and Pawsey Supercomputing Centre. ZZ is thankful to Monash University for a Monash Graduate Scholarship, a Monash International Postgraduate Research Scholarship and a Monash Centre for Electron Microscopy Postgraduate Scholarship. ZZ is indebted to Matthew Weyland for his training in aberration-corrected electron microscopy, Scott Findlay for his help on image simulations, Xiang Gao for alloy casting and Ian Polmear for discussions. ; |
Approved |
Most recent IF: 5.301 |
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Call Number |
UA @ admin @ c:irua:161192 |
Serial |
5395 |
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Permanent link to this record |
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Author |
Weng, Y.; Ding, L.; Zhang, Z.; Jia, Z.; Wen, B.; Liu, Y.; Muraishi, S.; Li, Y.; Liu, Q. |
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Title |
Effect of Ag addition on the precipitation evolution and interfacial segregation for Al-Mg-Si alloy |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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Volume |
180 |
Issue |
180 |
Pages |
301-316 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The effect of Ag addition on the precipitation evolution and interfacial segregation for Al-Mg-Si alloys was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), atom probe tomography (APT) and density functional theory (DFT) calculation. At the early aging stage, Ag atoms could enter clusters and refine the distribution of these clusters. Then, Ag atoms preferentially segregate at the GP zone/alpha-Al and beta ''/alpha-Al interfaces at the peak aging stage by the replacement of Al atoms in FCC matrix. With prolonging aging time, Ag atoms generally incorporate into the interior of beta '' precipitate, facilitating the formation of QP lattice (a hexagonal network of Si atomic columns) and the local symmetry substructures, Ag sub-unit (1) and Ag sub-unit (2). At the over-aged stage, the Ag sub-unit (1) and Ag sub-unit (2) could transform to the beta'(Ag) (i.e. beta'(Ag1) and beta'(Ag2).) and Q'(Ag) unit cells, respectively. All the precipitates at the over-aging stage have a composite and disordered structure due to the coexistence of different unit cells (beta'(Ag1), beta'(Ag2), Q'(Ag) and beta') and the non-periodic arrangement of Ag atoms within the precipitate. In the equilibrium stage, the incorporated Ag atoms in the precipitates release into the alpha-Al matrix as solute atoms or form Ag particles. In general, Ag atoms undergo a process of “segregate at the precipitate/matrix interface -> incorporate into the interior of precipitate -> release into the alpha-Al matrix” during the precipitation for Al-Mg-Si-Ag alloys. Besides, Ag segregation is found at the interfaces of almost all metastable phases (including GP zone, beta '', beta'/beta'(Ag) phase) in Al-Mg-Si-Ag alloys. The Ag segregation at the beta'/alpha-Al interface could increase the length/diameter ratio of beta' phase and thus promote the additional strengthening potential of these alloys. These findings provide a new route for precipitation hardening by promoting the nucleation and morphology evolution of precipitates. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
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Wos |
000495519100028 |
Publication Date |
2019-09-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6454 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.301 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.301 |
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Call Number |
UA @ admin @ c:irua:164641 |
Serial |
6295 |
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Permanent link to this record |
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Author |
Gonzalez, V.; Cotte, M.; Vanmeert, F.; de Nolf, W.; Janssens, K. |
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Title |
X-ray diffraction mapping for cultural heritage science : a review of experimental configurations and applications |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
26 |
Issue |
26 |
Pages |
1703-1719 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
X-ray diffraction (XRD) mapping consists in the acquisition of XRD patterns at each pixel (or voxel) of an area (or volume). The spatial resolution ranges from the micrometer (mu XRD) to the millimeter (MA-XRD) scale, making the technique relevant for tiny samples up to large objects. Although XRD is primarily used for the identification of different materials in (complex) mixtures, additional information regarding the crystallite size, their orientation, and their in-depth distribution can also be obtained. Through mapping, these different types of information can be located on the studied sample/object. Cultural heritage objects are usually highly heterogeneous, and contain both original and later (degradation, conservation) materials. Their structural characterization is required both to determine ancient manufacturing processes and to evaluate their conservation state. Together with other mapping techniques, XRD mapping is increasingly used for these purposes. Here, the authors review applications as well as the various configurations for XRD mapping (synchrotron/laboratory X-ray source, poly-/monochromatic beam, micro/macro beam, 2D/3D, transmission/reflection mode). On-going hardware and software developments will further establish the technique as a key tool in heritage science. |
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Wos |
000501927300001 |
Publication Date |
2019-10-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-6539 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
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Open Access |
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Notes |
; M.C. thanks the KNAW for supporting her stays in the Netherlands through the Descartes Huygens price. V.G. and M.C. thank the Center of Research and Restoration of French Museums (C2RMF), Paris and in particular Myriam Eveno, for the collaboration on Rembrandt's impastos (Figure 7). M.C. is indebted to the Afghan government, NRICPT and in particular, Yoko Taniguchi for providing samples shown in Figure 5. K.J. and F.V. acknowledge the University of Antwerp Research Council for financial support via GOA project SolarPaint as well as InterReg project Smart*Light. FWO projects G057419N and G056619N are also acknowledged. The authors also wish to acknowledge the Van Gogh and Kroller-Muller museums, the Rijksmuseum, the Royal Museum of Fine Arts Antwerp and the Louvre museum for the constructive and inspiring collaborations in the past decade. Various beam lines and the staff at ESRF and DESY are thanked for providing beam time and support during experiments. ; |
Approved |
Most recent IF: 5.317 |
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Call Number |
UA @ admin @ c:irua:165061 |
Serial |
5911 |
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Permanent link to this record |
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Author |
Moro, G.; Bottari, F.; Sleegers, N.; Florea, A.; Cowen, T.; Moretto, L.M.; Piletsky, S.; De Wael, K. |
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Title |
Conductive imprinted polymers for the direct electrochemical detection of beta-lactam antibiotics: The case of cefquinome |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
297 |
Issue |
297 |
Pages |
126786 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A biomimetic sensor for cefquinome (CFQ) was designed at multi-walled carbon nanotubes modified graphite screen-printed electrodes (MWCNTs-G-SPEs) as a proof-of-concept for the creation of a sensors array for beta-lactam antibiotics detection in milk. The sensitive and selective detection of antibiotic residues in food and environment is a fundamental step in the elaboration of prevention strategies to fight the insurgence of antimicrobial resistance (AMR) as recommended by authorities around the world (EU, WHO, FDA). The detection strategy is based on the characteristic electrochemical fingerprint of the target antibiotic cefquinome. A conducive electropolymerized molecularly imprinted polymer (MIP) coupled with MWCNTs was found to be the optimal electrode modifier, able to provide an increased selectivity and sensitivity for CFQ detection. The design of CFQ-MIP was facilitated by the rational selection of the monomer, 4-aminobenzoic acid (4-ABA). The electropolymerization process of 4-ABA have not been fully elucidated yet; for this reason a thorough study and optimization of electropolymerization conditions was performed to obtain a conducive and stable poly(4-ABA) film. The modified electrodes were characterized by electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and cyclic voltammetry (CV). CFQ-MIP were synthesized at MWCNT-G-SPEs by electropolyrnerization in pH approximate to 1 (0.1 M sulphuric acid) with a monomer:template ratio of 5:1. Two different analytical protocols were tested (single and double step detection) to minimize unspecific adsorptions and improve the sensitivity. Under optimal conditions, the lowest CFQ concentration detectable by square wave voltammetry (SWV) at the modified sensor was 50 nM in 0.1 M phosphate buffer pH 2. |
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Place of Publication |
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Language |
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Wos |
000478562700020 |
Publication Date |
2019-07-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
4 |
Open Access |
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Notes |
; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223. This work was also supported by FWO. ; |
Approved |
Most recent IF: 5.401 |
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Call Number |
UA @ admin @ c:irua:161777 |
Serial |
5549 |
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Permanent link to this record |
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Author |
Rahemi, V.; Trashin, S.; Hafideddine, Z.; Meynen, V.; Van Doorslaer, S.; De Wael, K. |
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Title |
Enzymatic sensor for phenols based on titanium dioxide generating surface confined ROS after treatment with H2O2 |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
283 |
Issue |
283 |
Pages |
343-348 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Titanium dioxide (TiO2) is a popular material as host matrix for enzymes. We now evidence that TiO2 can accumulate and retain reactive oxygen species after treatment by hydrogen peroxide (H2O2) and support redox cycling of a phenolic analyte between horseradish peroxidase (HRP) and an electrode. The proposed detection scheme is identical to that of second generation biosensors, but the measuring solution requires no dissolved H2O2. This significantly simplifies the analysis and overcomes issues related to H2O2 being present (or generated) in the solution. The modified electrodes showed rapid stabilization of the baseline, a low noise level, fast realization of a steady-state current response, and, in addition, improved sensitivity and limit of detection compared to the conventional approach, i.e. in the presence of H2O2 in the measuring solution. Hydroquinone, 4-aminophenol, and other phenolic compounds were successfully detected at sub-μM concentrations. Particularly, a linear response in the concentration range between 0.025 and 2 μM and LOD of 24 nM was demonstrated for 4-aminophenol. The proposed sensor design goes beyond the traditional concept with three sensors generations offering a new possibility for the development of enzymatic sensors based on peroxidases and the formation of ROS on titania after treatment with H2O2. |
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Wos |
000455854000043 |
Publication Date |
2018-12-10 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
1 |
Open Access |
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Notes |
; The authors thank the University of Antwerp for GOA funding and the Scientific Research-Flanders (FWO) (grant 12T4219N). V. Rahemi is financially supported through a postdoctoral fellowship of the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 5.401 |
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Call Number |
UA @ admin @ c:irua:155665 |
Serial |
5605 |
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Permanent link to this record |
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Author |
Queralto, A.; Graf, D.; Frohnhoven, R.; Fischer, T.; Vanrompay, H.; Bals, S.; Bartasyte, A.; Mathur, S. |
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Title |
LaFeO3 nanofibers for high detection of sulfur-containing gases |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
ACS Sustainable Chemistry and Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
7 |
Issue |
7 |
Pages |
6023-6032 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Lanthanum ferrite nanofibers were electrospun from a chemical sol and calcined at 600 degrees C to obtain singlephase LaFeO3 (LFO) perovskite. High-resolution transmission electron microscopy in conjunction with 3D tomographic analysis confirmed an interwoven network of hollow and porous (surface) LFO nanofibers. Owing to their high surface area and p-type behavior, the nanofiber meshes showed high chemoselectivity toward reducing toxic gases (SO2, H2S) that could be reproducibly detected at very low concentrations (<1 ppm), well below the threshold values for occupational safety and health. An increased sensitivity was observed in the temperature range of 150-300 degrees C with maximum sensor response at 250 degrees C. The surface reaction at the heterogeneous solid (LFO)/gas (SO2) interface that confirmed the formation of La-2(SO4)(3) was investigated by X-ray photoelectron spectroscopy. Moreover, the LFO fibers showed a high selectivity in the detection of oxidizing and reducing gases. Whereas superior detection of NH3 and H2S was measured, little response was observed for CO and NO2. Finally, the integration of nanowire meshes in commercial sensor platforms was successfully demonstrated. |
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Wos |
000461978200047 |
Publication Date |
2019-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2168-0485 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.951 |
Times cited |
41 |
Open Access |
OpenAccess |
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Notes |
; The authors kindly acknowledge the ERA.Net RUS Plus project FONSENS funded by the German Federal Ministry of Education and Research (BMBF) under the grant no. 01DJ16017. A.Q. highly appreciates the support of the Alexander von Humboldt Foundation (grant no. AVH 1184642) and the BMBF for his postdoctoral fellowship. A.Q., D.G., R.F., T.F., and S.M. also kindly acknowledge the financial support of the University of Cologne. H.V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). We also express our gratitude to Prof. Dr. J. Hadermann from the Electron Microscopy for Materials Science group at the University of Antwerp for her assistance. A.B. is grateful for the EUR EIPHI program (grant no. ANR-17-EURE-0002). ; |
Approved |
Most recent IF: 5.951 |
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Call Number |
UA @ admin @ c:irua:158535 |
Serial |
5263 |
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Permanent link to this record |
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Author |
Wardenier, N.; Vanraes, P.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C. |
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Title |
Removal of micropollutants from water in a continuous-flow electrical discharge reactor |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of hazardous materials |
Abbreviated Journal |
J Hazard Mater |
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Volume |
362 |
Issue |
362 |
Pages |
238-245 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The emergence of micropollutants into our aquatic resources is regarded as an issue of increasing environmental concern. To protect the aquatic environment against further contamination with micropollutants, treatment with advanced oxidation processes (AOPs) is put forward as a promising technique. In this work, an innovative AOP based on electrical discharges in a continuous-flow pulsed dielectric barrier discharge (DBD) reactor with falling water film over activated carbon textile is examined for its potential application in water treatment. The effect of various operational parameters including feed gas type, gas flow rate, water flow rate and power on removal and energy efficiency has been studied. To this end, a synthetic micropollutant mixture containing five pesticides (atrazine, alachlor, diuron, dichlorvos and pentachlorophenol), two pharmaceuticals (carbamazepine and 1,7-alpha-ethinylestradiol), and 1 plasticizer (bisphenol A) is used. While working under optimal conditions, energy consumption was situated in the range 2.42-4.25 kW h/m(3), which is about two times lower than the economically viable energy cost of AOPs (5 kW h/m(3)). Hence, the application of non-thermal plasma could be regarded as a promising alternative AOP for (industrial) wastewater remediation. |
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Wos |
000449127500027 |
Publication Date |
2018-08-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3894 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.065 |
Times cited |
13 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 6.065 |
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Call Number |
UA @ admin @ c:irua:155358 |
Serial |
5279 |
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Permanent link to this record |
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Author |
Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. |
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Title |
How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
372 |
Issue |
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Pages |
1253-1264 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as
equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically
investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and
packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in
a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in
combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e.,
power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing
material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the
type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no
apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials
studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23
and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide
a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order
to be able to distinguish plasma effects from true catalytic enhancement. |
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Wos |
000471670400116 |
Publication Date |
2019-05-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.216 |
Times cited |
3 |
Open Access |
Not_Open_Access: Available from 05.05.2021
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Notes |
European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N. |
Approved |
Most recent IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159979 |
Serial |
5171 |
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Permanent link to this record |
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Author |
Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A. |
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Title |
Atmospheric pressure glow discharge for CO2 conversion : model-based exploration of the optimum reactor configuration |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
362 |
Issue |
362 |
Pages |
830-841 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model. |
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Place of Publication |
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Wos |
000457863500084 |
Publication Date |
2019-01-18 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947; 1873-3212 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.216 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 15.10.2019
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Notes |
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Approved |
Most recent IF: 6.216 |
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Call Number |
UA @ admin @ c:irua:157459 |
Serial |
5269 |
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Permanent link to this record |