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Records |
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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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Place of Publication |
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Editor |
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Wos |
000468368800009 |
Publication Date |
2019-05-16 |
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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 |
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 |
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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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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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 |
Permanent link to this record |
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Author |
Anaf, W.; Trashin, S.; Schalm, O.; van Dorp, D.; Janssens, K.; De Wael, K. |
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Title |
Electrochemical photodegradation study of semiconductor pigments : influence of environmental parameters |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
86 |
Issue |
19 |
Pages |
9742-9748 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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Abstract |
Chemical transformations in paintings often induce discolorations, disturbing the appearance of the image. For an appropriate conservation of such valuable and irreplaceable heritage objects, it is important to have a good know-how on the degradation processes of the (historical) materials: which pigments have been discolored, what are the responsible processes, and which (environmental) conditions have the highest impact on the pigment degradation and should be mitigated. Pigment degradation is already widely studied, either by analyzing historical samples or by accelerated weathering experiments on dummies. However, in historic samples several processes may have taken place, increasing the complexity of the current state, while aging experiments are time-consuming due to the often extended aging period. An alternative method is proposed for a fast monitoring of degradation processes of semiconductor pigments, using an electrochemical setup mimicking the real environment and allowing the identification of harmful environmental parameters for each pigment. Examples are given for the pigments cadmium yellow (CdS) and vermilion (α-HgS). |
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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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Wos |
000343017100058 |
Publication Date |
2014-08-27 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
18 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.32; 2014 IF: 5.636 |
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Call Number |
UA @ admin @ c:irua:118834 |
Serial |
5593 |
Permanent link to this record |
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Author |
Kempenaers, L.; Janssens, K.; Vincze, L.; Vekemans, B.; Somogyi, A.; Drakopoulos, M.; Simionovici, A.S.; Adams, F. |
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Title |
A Monte Carlo model for studying the microheterogeneity of trace elements in reference materials by means of synchrotron microscopic X-ray fluorescence |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
74 |
Issue |
19 |
Pages |
5017-5026 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Address |
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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 |
000178418100031 |
Publication Date |
2002-09-30 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.32; 2002 IF: 5.094 |
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Call Number |
UA @ admin @ c:irua:39871 |
Serial |
5734 |
Permanent link to this record |
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Author |
Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. |
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Title |
Plasma-driven catalysis: green ammonia synthesis with intermittent electricity |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
22 |
Issue |
19 |
Pages |
6258-6287 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results. |
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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 |
000575015700002 |
Publication Date |
2020-09-08 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:172671 |
Serial |
6430 |
Permanent link to this record |
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Author |
Schram, J.; Parrilla, M.; Sleegers, N.; Samyn, N.; Bijvoets, S.M.; Heerschop, M.W.J.; van Nuijs, A.L.N.; De Wael, K. |
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Title |
Identifying Electrochemical Fingerprints of Ketamine with Voltammetry and Liquid Chromatography–Mass Spectrometry for Its Detection in Seized Samples |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
92 |
Issue |
19 |
Pages |
13485-13492 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
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Abstract |
Herein, a straightforward electrochemical approach for the determination of ketamine in street samples and seizures is presented by employing screen-printed electrodes (SPE). Square wave voltammetry (SWV) is used to study the electrochemical behavior of the illicit drug, thus profiling the different oxidation states of the substance at different pHs. Besides, the oxidation pathway of ketamine on SPE is investigated for the first time with liquid chromatography–high-resolution mass spectrometry. Under the optimized conditions, the calibration curve of ketamine at buffer solution (pH 12) exhibits a sensitivity of 8.2 μA μM–1, a linear relationship between 50 and 2500 μM with excellent reproducibility (RSD = 2.2%, at 500 μM, n = 7), and a limit of detection (LOD) of 11.7 μM. Subsequently, binary mixtures of ketamine with adulterants and illicit drugs are analyzed with SWV to investigate the electrochemical fingerprint. Moreover, the profile overlapping between different substances is addressed by the introduction of an electrode pretreatment and the integration of a tailor-made script for data treatment. Finally, the approach is tested on street samples from forensic seizures. Overall, this system allows for the on-site identification of ketamine by law enforcement agents in an easy-to-use and rapid manner on cargos and seizures, thereby disrupting the distribution channel and avoiding the illicit drug reaching the end-user. |
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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 |
000580426800091 |
Publication Date |
2020-10-06 |
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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 |
0003-2700 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
Universiteit Antwerpen; H2020 Societal Challenges, 833787 ; Fonds Wetenschappelijk Onderzoek, 1S3765817N 1SB8120N ; |
Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
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Call Number |
AXES @ axes @c:irua:170523 |
Serial |
6435 |
Permanent link to this record |
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Author |
Dubinina, T.V.; Moiseeva, E.O.; Astvatsaturov, D.A.; Borisova, N.E.; Tarakanov, P.A.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. |
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Title |
Novel 2-naphthyl substituted zinc naphthalocyanine : synthesis, optical, electrochemical and spectroelectrochemical properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
44 |
Issue |
19 |
Pages |
7849-7857 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
New zinc naphthalocyanine with bulky 2-naphthyl groups was obtained. Aggregation drastically influences its optical and electrochemical behavior. Spectroelectrochemistry helps to establish the oxidation potential and reveals unusual color change. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000536157700023 |
Publication Date |
2020-04-22 |
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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 |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
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Notes |
; Synthesis, identification and optical studies of target compounds were supported by the Russian Science Foundation Grant No 19-73-00099. Electrochemical and spectroelectrochemical measurements were supported by ERA.Net RUS Plus Plasmon Electrolight and FWO funding (RFBR No 18-53-76006 ERA). Fluorescence studies were supported by the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grant MD-3847.2019.3). The NMR spectroscopic measurements were carried out in the Laboratory of Magnetic Tomography and Spectroscopy, Faculty of Fundamental Medicine of Moscow State University. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:168952 |
Serial |
6570 |
Permanent link to this record |
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Author |
Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M. |
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Title |
Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
59 |
Issue |
19 |
Pages |
14058-14069 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy. |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000580381700028 |
Publication Date |
2020-09-20 |
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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 |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.6 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.6; 2020 IF: 4.857 |
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Call Number |
UA @ admin @ c:irua:174331 |
Serial |
6714 |
Permanent link to this record |
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Author |
Zhou, X.-G.; Yang, C.-Q.; Sang, X.; Li, W.; Wang, L.; Yin, Z.-W.; Han, J.-R.; Li, Y.; Ke, X.; Hu, Z.-Y.; Cheng, Y.-B.; Van Tendeloo, G. |
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Title |
Probing the electron beam-induced structural evolution of halide perovskite thin films by scanning transmission electron microscopy |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
19 |
Pages |
10786-10794 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A deep understanding of the fine structure at the atomic scale of halide perovskite materials has been limited by their sensitivity to the electron beam that is widely used for structural characterization. The sensitivity of a gamma-CsPbIBr2 perovskite thin film under electron beam irradiation is revealed by scanning transmission electron microscopy (STEM) through a universal large-range electron dose measurement, which is based on discrete single-electron events in the STEM mode. Our research indicates that the gamma-CsPbIBr2 thin film undergoes structural changes with increasing electron overall dose (e(-).A(-2)) rather than dose rate (e(-).A(-2).s(-1)), which suggests that overall dose is the key operative parameter. The electron beam-induced structural evolution of gamma-CsPbIBr2 is monitored by fine control of the electron beam dose, together with the analysis of high-resolution (S)TEM, diffraction, and energy-dispersive X-ray spectroscopy. Our results show that the gamma-CsPbIBr2 phase first forms an intermediate phase [e.g., CsPb(1-x)(IBr)((3-y))] with a superstructure of ordered vacancies in the pristine unit cell, while a fraction of Pb2+ is reduced to Pb-0. As the electron dose increases, Pb nanoparticles precipitate, while the remaining framework forms the Cs2IBr phase, accompanied by some amorphization. This work provides guidelines to minimize electron beam irradiation artifacts for atomic-resolution imaging on CsPbIBr2 thin films. |
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Wos |
000655640900061 |
Publication Date |
2021-05-11 |
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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 |
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 |
Not_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:179187 |
Serial |
6880 |
Permanent link to this record |
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Author |
Ro, C.-U.; Oh, K.-Y.; Osán, J.; de Hoog, J.; Worobiec, A.; Van Grieken, R. |
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Title |
Heterogeneity assessment in individual CaCO3-CaSO4 particles using ultrathin window electron probe X-ray microanalysis |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
73 |
Issue |
19 |
Pages |
4574-4583 |
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Keywords |
A1 Journal article; Laboratory Experimental Medicine and Pediatrics (LEMP); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Address |
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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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Wos |
000171356800012 |
Publication Date |
2002-07-26 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:36085 |
Serial |
8028 |
Permanent link to this record |
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Author |
Dillen, A.; Vandezande, W.; Daems, D.; Lammertyn, J. |
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Title |
Unraveling the effect of the aptamer complementary element on the performance of duplexed aptamers : a thermodynamic study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Analytical And Bioanalytical Chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
413 |
Issue |
19 |
Pages |
4739-4750 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Duplexed aptamers (DAs) are widespread aptasensor formats that simultaneously recognize and signal the concentration of target molecules. They are composed of an aptamer and aptamer complementary element (ACE) which consists of a short oligonucleotide that partially inhibits the aptamer sequence. Although the design principles to engineer DAs are straightforward, the tailored development of DAs for a particular target is currently based on trial and error due to limited knowledge of how the ACE sequence affects the final performance of DA biosensors. Therefore, we have established a thermodynamic model describing the influence of the ACE on the performance of DAs applied in equilibrium assays and demonstrated that this relationship can be described by the binding strength between the aptamer and ACE. To validate our theoretical findings, the model was applied to the 29-mer anti-thrombin aptamer as a case study, and an experimental relation between the aptamer-ACE binding strength and performance of DAs was established. The obtained results indicated that our proposed model could accurately describe the effect of the ACE sequence on the performance of the established DAs for thrombin detection, applied for equilibrium assays. Furthermore, to characterize the binding strength between the aptamer and ACEs evaluated in this work, a set of fitting equations was derived which enables thermodynamic characterization of DNA-based interactions through thermal denaturation experiments, thereby overcoming the limitations of current predictive software and chemical denaturation experiments. Altogether, this work encourages the development, characterization, and use of DAs in the field of biosensing. |
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Wos |
000659366300001 |
Publication Date |
2021-06-10 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1618-2642; 1618-2650 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.431 |
Times cited |
|
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 3.431 |
|
Call Number |
UA @ admin @ c:irua:179163 |
Serial |
8713 |
Permanent link to this record |
|
|
|
|
Author |
Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H. |
|
Title |
Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
|
Volume |
186 |
Issue |
186 |
Pages |
353-364 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved. |
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Address |
|
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
Language |
|
Wos |
000390621200044 |
Publication Date |
2016-11-04 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0254-0584 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.084 |
Times cited |
17 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 2.084 |
|
Call Number |
UA @ lucian @ c:irua:140333 |
Serial |
4465 |
Permanent link to this record |
|
|
|
|
Author |
Florea, A.; Cowen, T.; Piletsky, S.; De Wael, K. |
|
Title |
Polymer platforms for selective detection of cocaine in street samples adulterated with levamisole |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
|
Volume |
186 |
Issue |
186 |
Pages |
362-367 |
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
Abstract |
Accurate drug detection is of utmost importance for fighting against drug abuse. With a high number of cutting agents and adulterants being added to cut or mask drugs in street powders the number of false results is increasing. We demonstrate for the first time the usefulness of employing polymers readily synthesized by electrodeposition to selectively detect cocaine in the presence of the commonly used adulterant levamisole. The polymers were selected by computational modelling to exhibit high binding affinity towards cocaine and deposited directly on the surface of graphene-modified electrodes via electropolymerization. The resulting platforms allowed a distinct electrochemical signal for cocaine, which is otherwise suppressed by levamisole. Square wave voltammetry was used to quantify cocaine alone and in the presence of levamisole. The usefulness of the platforms was demonstrated in the screening of real street samples. |
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Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000435048800049 |
Publication Date |
2018-04-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0039-9140; 1873-3573 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.162 |
Times cited |
9 |
Open Access |
|
|
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 Narcoreader. This work was also supported by IOF-SBO (UAntwerp). The authors thank Gert Nuyts for the help with SEM analyses. ; |
Approved |
Most recent IF: 4.162 |
|
Call Number |
UA @ admin @ c:irua:151250 |
Serial |
5777 |
Permanent link to this record |
|
|
|
|
Author |
Hadermann, J.; Abakumov, A.M.; Perkisas, T.; d' Hondt, H.; Tan, H.; Verbeeck, J.; Filonenko, V.P.; Antipov, E.V.; Van Tendeloo, G. |
|
Title |
New perovskite-based manganite Pb2Mn2O5 |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
|
Volume |
183 |
Issue |
183 |
Pages |
2190-2195 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
A new perovskite based compound Pb2Mn2O5 has been synthesized using a high pressure high temperature technique. The structure model of Pb2Mn2O5 is proposed based on electron diffraction, high angle annular dark field scanning transmission electron microscopy and high resolution transmission electron microscopy. The compound crystallizes in an orthorhombic unit cell with parameters a=5.736(1)Å≈√2a p p p (a p the parameter of the perovskite subcell) and space group Pnma. The Pb2Mn2O5 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110] p (1̄01) p crystallographic shear planes. The blocks are connected to each other by chains of edge-sharing MnO5 distorted tetragonal pyramids. The chains of MnO5 pyramids and the MnO6 octahedra of the perovskite blocks delimit six-sided tunnels accommodating double chains of Pb atoms. The tunnels and pyramidal chains adopt two mirror-related configurations (left L and right R) and layers consisting of chains and tunnels of the same configuration alternate in the structure according to an -LRLR-sequence. The sequence is sometimes locally violated by the appearance of -LL- or -RR-fragments. A scheme is proposed with a JahnTeller distortion of the MnO6 octahedra with two long and two short bonds lying in the ac plane, along two perpendicular orientations within this plane, forming a d-type pattern. |
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Address |
|
|
Corporate Author |
|
Thesis |
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|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000282139600041 |
Publication Date |
2010-07-25 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.299 |
Times cited |
8 |
Open Access |
|
|
Notes |
Fwo; Bof; Esteem 026019 |
Approved |
Most recent IF: 2.299; 2010 IF: 2.261 |
|
Call Number |
UA @ lucian @ c:irua:85472UA @ admin @ c:irua:85472 |
Serial |
2332 |
Permanent link to this record |
|
|
|
|
Author |
Van Tendeloo, G.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V. |
|
Title |
Advanced electron microscopy and its possibilities to solve complex structures: application to transition metal oxides |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
Volume |
19 |
Issue |
18 |
Pages |
2660-2670 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
Design and optimization of materials properties can only be performed through a thorough knowledge of the structure of the compound. In this feature article we illustrate the possibilities of advanced electron microscopy in materials science and solid state chemistry. The different techniques are briefly discussed and several examples are given where the structures of complex oxides, often with a modulated structure, have been solved using electron microscopy. |
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Address |
|
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000265740600002 |
Publication Date |
2009-02-04 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
9 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:77065 |
Serial |
68 |
Permanent link to this record |
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|
|
|
Author |
Palgrave, R.G.; Borisov, P.; Dyer, M.S.; McMitchell, S.R.C.; Darling, G.R.; Claridge, J.B.; Batuk, M.; Tan, H.; Tian, H.; Verbeeck, J.; Hadermann, J.; Rosseinsky, M.J.; |
|
Title |
Artificial construction of the layered Ruddlesden-Popper manganite La2Sr2Mn3O10 by reflection high energy electron diffraction monitored pulsed laser deposition |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
Volume |
134 |
Issue |
18 |
Pages |
7700-7714 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
Pulsed laser deposition has been used to artificially construct the n = 3 Ruddlesden Popper structure La2Sr2Mn3O10 in epitaxial thin film form by sequentially layering La1-xSrxMnO3 and SrO unit cells aided by in situ reflection high energy electron diffraction monitoring. The interval deposition technique was used to promote two-dimensional SrO growth. X-ray diffraction and cross-sectional transmission electron microscopy indicated that the trilayer structure had been formed. A site ordering was found to differ from that expected thermodynamically, with the smaller Sr2+ predominantly on the R site due to kinetic trapping of the deposited cation sequence. A dependence of the out-of-plane lattice parameter on growth pressure was interpreted as changing the oxygen content of the films. Magnetic and transport measurements on fully oxygenated films indicated a frustrated magnetic ground state characterized as a spin glass-like magnetic phase with the glass temperature T-g approximate to 34 K. The magnetic frustration has a clear in-plane (ab) magnetic anisotropy, which is maintained up to temperatures of 150 K. Density functional theory calculations suggest competing antiferromagnetic and ferromagnetic long-range orders, which are proposed as the origin of the low-temperature glassy state. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000303696200029 |
Publication Date |
2012-03-30 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
13.858 |
Times cited |
27 |
Open Access |
|
|
Notes |
Fwo; Esteem 026019 |
Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
|
Call Number |
UA @ lucian @ c:irua:98947UA @ admin @ c:irua:98947 |
Serial |
153 |
Permanent link to this record |
|
|
|
|
Author |
Stevens, W.J.J.; Lebeau, K.; Mertens, M.; Van Tendeloo, G.; Cool, P.; Vansant, E.F. |
|
Title |
Investigation of the morphology of the mesoporous SBA-16 and SBA-15 materials |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
|
Volume |
110 |
Issue |
18 |
Pages |
9183-9187 |
|
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT) |
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Abstract |
|
|
Address |
|
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000237451300042 |
Publication Date |
2006-05-04 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.177 |
Times cited |
109 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.177; 2006 IF: 4.115 |
|
Call Number |
UA @ lucian @ c:irua:58264 |
Serial |
1738 |
Permanent link to this record |
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|
|
Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
|
Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000334602900052 |
Publication Date |
2014-03-21 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
|
Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
|
Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
Permanent link to this record |
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|
|
|
Author |
Armelao, L.; Barreca, D.; Bottaro, G.; Gasparotto, A.; Maccato, C.; Tondello, E.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G.; Štangar, U.L. |
|
Title |
Rational design of Ag/TiO2 nanosystems by a combined RF-sputtering/sol-gel approach |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
|
Volume |
10 |
Issue |
18 |
Pages |
3249-3259 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
The present work is devoted to the preparation of Ag/TiO2 nanosystems by an original synthetic strategy, based on the radio-frequency (RF) sputtering of silver particles on titania-based xerogels prepared by the sol-gel (SG) route. This approach takes advantage of the synergy between the microporous xerogel structure and the infiltration power characterizing RF-sputtering, whose combination enables the obtainment of a tailored dispersion of Ag-containing particles into the titania matrix. In addition, the systems chemico-physical features can be tuned further through proper ex situ thermal treatments in air at 400 and 600 °C. The synthesized composites are extensively characterized by the joint use of complementary techniques, that is, X-ray photoelectron and X-ray excited Auger electron spectroscopies (XPS, XE-AES), secondary ion mass spectrometry (SIMS), glancing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), electron diffraction (ED), high-angle annular dark field scanning TEM (HAADF-STEM), energy-filtered TEM (EF-TEM) and optical absorption spectroscopy. Finally, the photocatalytic performances of selected samples in the decomposition of the azo-dye Plasmocorinth B are preliminarily investigated. The obtained results highlight the possibility of tailoring the system characteristics over a broad range, directly influencing their eventual functional properties. |
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Address |
|
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
Language |
|
Wos |
000273410600015 |
Publication Date |
2009-10-30 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1439-4235;1439-7641; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.075 |
Times cited |
56 |
Open Access |
|
|
Notes |
Esteem 026019 |
Approved |
Most recent IF: 3.075; 2009 IF: 3.453 |
|
Call Number |
UA @ lucian @ c:irua:80561 |
Serial |
2811 |
Permanent link to this record |
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|
|
|
Author |
Alekseeva, A.M.; Abakumov, A.M.; Chizhov, P.S.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Antipov, E.V.; Grin, Y. |
|
Title |
Ternary magnesium rhodium boride Mg2Rh1-xB6+2x with a modified Y2ReB6-type crystal structure |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
|
Volume |
46 |
Issue |
18 |
Pages |
7378-7386 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
|
|
Language |
|
Wos |
000248984500026 |
Publication Date |
2007-08-09 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.857 |
Times cited |
12 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.857; 2007 IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:65595 |
Serial |
3510 |
Permanent link to this record |
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|
|
|
Author |
Zaikina, J.V.; Kovnir, K.A.; Sobolev, A.V.; Presniakov, I.A.; Prots, Y.; Baitinger, M.; Schnelle, W.; Olenev, A.V.; Lebedev, O.I.; Van Tendeloo, G.; Grin, Y.; Shevelkov, A.V. |
|
Title |
Sn20.5-3.5As22I8: a largely disordered cationic clathrate with a new type of superstructure and abnormally low thermal conductivity |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
|
Volume |
13 |
Issue |
18 |
Pages |
5090-5099 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
Language |
|
Wos |
000247708300005 |
Publication Date |
2007-03-23 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0947-6539;1521-3765; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.317 |
Times cited |
44 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 5.317; 2007 IF: 5.330 |
|
Call Number |
UA @ lucian @ c:irua:65684 |
Serial |
3556 |
Permanent link to this record |
|
|
|
|
Author |
Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. |
|
Title |
The role of hydrogen during Pt-Ga nanocatalyst formation |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
3234-3243 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles. |
|
Address |
Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be |
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
English |
Wos |
000369506000106 |
Publication Date |
2016-01-04 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
|
Notes |
This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. |
Approved |
Most recent IF: 4.123 |
|
Call Number |
c:irua:132315 |
Serial |
4000 |
Permanent link to this record |
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Author |
Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
20542-20549 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. |
|
Address |
EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be |
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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 |
English |
Wos |
000381428600058 |
Publication Date |
2016-07-08 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
34 |
Open Access |
|
|
Notes |
We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. |
Approved |
Most recent IF: 4.123 |
|
Call Number |
c:irua:135091 |
Serial |
4112 |
Permanent link to this record |
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|
|
|
Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
|
Title |
A first-principles study of stable few-layer penta-silicene |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
18486-18492 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
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Language |
|
Wos |
000379486200077 |
Publication Date |
2016-06-15 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
42 |
Open Access |
|
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:134942 |
Serial |
4132 |
Permanent link to this record |
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Author |
Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
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Title |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
141-148 |
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Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
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Abstract |
Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000368755500014 |
Publication Date |
2015-11-05 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
31 |
Open Access |
Not_Open_Access |
|
Notes |
; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; |
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:131589 |
Serial |
4184 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. |
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Title |
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
3144-3150 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000369506000095 |
Publication Date |
2015-12-22 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
36 |
Open Access |
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:132313 |
Serial |
4214 |
Permanent link to this record |
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Author |
Ali, S.; Myasnichenko, V.S.; Neyts, E.C. |
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Title |
Size-dependent strain and surface energies of gold nanoclusters |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
792-800 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000369480600017 |
Publication Date |
2015-11-18 |
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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 |
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
37 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:131626 |
Serial |
4243 |
Permanent link to this record |
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Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
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Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
14434-14441 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000378102700036 |
Publication Date |
2016-05-05 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
24 |
Open Access |
|
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:134628 |
Serial |
4250 |
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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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 |
|
Series Issue |
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Edition |
|
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
|
|
Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
Permanent link to this record |
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Author |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Ionized water confined in graphene nanochannels |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
21 |
Issue |
18 |
Pages |
9285-9295 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. |
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Address |
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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 |
000472922500028 |
Publication Date |
2019-03-22 |
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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 |
|
Series Issue |
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Edition |
|
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
|
Notes |
; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; |
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ admin @ c:irua:161377 |
Serial |
5419 |
Permanent link to this record |