| |
Records |
Links |
|
Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
|
| |
Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
| |
Year  |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
| |
Volume |
118 |
Issue |
118 |
Pages |
285-290 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
| |
Language |
|
Wos |
000401120800033 |
Publication Date |
2017-03-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.337 |
Times cited |
36 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.337 |
|
| |
Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. |
|
| |
Title |
Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
121 |
Issue |
121 |
Pages |
5787-5799 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000396969900037 |
Publication Date |
2017-03-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
OpenAccess |
|
| |
Notes |
Fonds Wetenschappelijk Onderzoek, G012413N ; |
Approved |
Most recent IF: 4.536 |
|
| |
Call Number |
PLASMANT @ plasmant @ c:irua:142202 |
Serial |
4537 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Liao, Z.; Gauquelin, N.; Green, R.J.; Macke, S.; Gonnissen, J.; Thomas, S.; Zhong, Z.; Li, L.; Si, L.; Van Aert, S.; Hansmann, P.; Held, K.; Xia, J.; Verbeeck, J.; Van Tendeloo, G.; Sawatzky, G.A.; Koster, G.; Huijben, M.; Rijnders, G. |
|
| |
Title |
Thickness dependent properties in oxide heterostructures driven by structurally induced metal-oxygen hybridization variations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
|
| |
Volume |
27 |
Issue |
17 |
Pages |
1606717 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Thickness-driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry, or rather to a change of structure with varying film thickness. Here, this study presents direct evidence for the relaxation of oxygen-2p and Mn-3d orbital (p-d) hybridization coupled to the layer-dependent octahedral tilts within a La2/3Sr1/3MnO3 film driven by interfacial octahedral coupling. An enhanced Curie temperature is achieved by reducing the octahedral tilting via interface structure engineering. Atomically resolved lattice, electronic, and magnetic structures together with X-ray absorption spectroscopy demonstrate the central role of thickness-dependent p-d hybridization in the widely observed dimensionality effects present in correlated oxide heterostructures. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000400449200011 |
Publication Date |
2017-03-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.124 |
Times cited |
55 |
Open Access |
|
|
| |
Notes |
M.H., G.K., and G.R. acknowledge funding from DESCO program of the Dutch Foundation for Fundamental Research on Matter (FOM) with financial support from the Netherlands Organization for Scientific Research (NWO). This work was funded by the European Union Council under the 7th Framework Program (FP7) Grant No. NMP3-LA-2010-246102 IFOX. J.V. and S.V.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (Grant Nos. G.0044.13N, G.0374.13N, G.0368.15N, and G.0369.15N). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX. N.G., J.G., S.V.A., and J.V. acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483-ESTEEM2). The Canadian work was supported by NSERC and the Max Planck-UBC Centre for Quantum Materials. Some experiments for this work were performed at the Canadian Light Source, which was funded by the Canada Foundation for Innovation, NSERC, the National Research Council of Canada, the Canadian Institutes of Health Research, the Government of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan. |
Approved |
Most recent IF: 12.124 |
|
| |
Call Number |
UA @ admin @ c:irua:152640 |
Serial |
5367 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kandemir, A.; Ozden, A.; Cagin, T.; Sevik, C. |
|
| |
Title |
Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Science and technology of advanced materials |
Abbreviated Journal |
|
|
| |
Volume |
18 |
Issue |
1 |
Pages |
187-196 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to increase performance of thermoelectric devices. Among these methods, equilibrium molecular dynamics (EMD) is an accurate technique to predict lattice thermal conductivity. In this study, by means of systematic EMD simulations, thermal conductivity of bulk Si-Ge structures (pristine, alloy and superlattice) and their nanostructured one dimensional forms with square and circular cross-section geometries (asymmetric and symmetric) are calculated for different crystallographic directions. A comprehensive temperature analysis is evaluated for selected structures as well. The results show that one-dimensional structures are superior candidates in terms of their low lattice thermal conductivity and thermal conductivity tunability by nanostructuring, such as by diameter modulation, interface roughness, periodicity and number of interfaces. We find that thermal conductivity decreases with smaller diameters or cross section areas. Furthermore, interface roughness decreases thermal conductivity with a profound impact. Moreover, we predicted that there is a specific periodicity that gives minimum thermal conductivity in symmetric superlattice structures. The decreasing thermal conductivity is due to the reducing phonon movement in the system due to the effect of the number of interfaces that determine regimes of ballistic and wave transport phenomena. In some nanostructures, such as nanowire superlattices, thermal conductivity of the Si/Ge system can be reduced to nearly twice that of an amorphous silicon thermal conductivity. Additionally, it is found that one crystal orientation, <100>, is better than the <111> crystal orientation in one-dimensional and bulk SiGe systems. Our results clearly point out the importance of lattice thermal conductivity engineering in bulk and nanostructures to produce high-performance thermoelectric materials. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000405949800001 |
Publication Date |
2017-03-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1468-6996; 1878-5514 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:193772 |
Serial |
8662 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M. |
|
| |
Title |
Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
95 |
Issue |
95 |
Pages |
125415 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
|
| |
Language |
|
Wos |
000396013400005 |
Publication Date |
2017-03-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
|
|
| |
Notes |
; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. 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. ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:142444 |
Serial |
4603 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Berthold, T.; Castro, C.R.; Winter, M.; Hoerpel, G.; Kurttepeli, M.; Bals, S.; Antonietti, M.; Fechler, N. |
|
| |
Title |
Tunable nitrogen-doped carbon nanoparticles from tannic acid and urea and their potential for sustainable soots |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
ChemNanoMat : chemistry of nanomaterials for energy, biology and more |
Abbreviated Journal |
Chemnanomat |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
311-318 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Nano-sized nitrogen-doped carbon spheres are synthesized from two cheap, readily available and sustainable precursors: tannic acid and urea. In combination with a polymer structuring agent, nitrogen content, sphere size and the surface (up to 400 m(2)g(-1)) can be conveniently tuned by the precursor ratio, temperature and structuring agent content. Because the chosen precursors allow simple oven synthesis and avoid harsh conditions, this carbon nanosphere platform offers a more sustainable alternative to classical soots, for example, as printing pigments or conduction soots. The carbon spheres are demonstrated to be a promising as conductive carbon additive in anode materials for lithium ion batteries. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000403299200006 |
Publication Date |
2017-03-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2199-692x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.937 |
Times cited |
14 |
Open Access |
OpenAccess |
|
| |
Notes |
; S.B. is grateful for funding by the European Research Council (ERC starting grant # 335078-COLOURATOMS). ; ecas_Sara |
Approved |
Most recent IF: 2.937 |
|
| |
Call Number |
UA @ lucian @ c:irua:144287UA @ admin @ c:irua:144287 |
Serial |
4699 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhang, F.; Chevalier, J.; Olagnon, C.; Batuk, M.; Hadermann, J.; Van Meerbeek, B.; Vleugels, J. |
|
| |
Title |
Grain-boundary engineering for aging and slow-crack-growth resistant zirconia |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of dental research |
Abbreviated Journal |
J Dent Res |
|
| |
Volume |
96 |
Issue |
7 |
Pages |
774-779 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Ceramic materials are prone to slow crack growth, resulting in strength degradation over time. Although yttria-stabilized zirconia (Y-TZP) ceramics have higher crack resistance than other dental ceramics, their aging susceptibility threatens their long-term performance in aqueous environments such as the oral cavity. Unfortunately, increasing the aging resistance of Y-TZP ceramics normally reduces their crack resistance. Our recently conducted systematic study of doping 3Y-TZP with various trivalent cations revealed that lanthanum oxide (La2O3) and aluminum oxide (Al2O3) have the most potent effect to retard the aging kinetics of 3Y-TZP. In this study, the crack-propagation behavior of La2O3 and Al2O3 co-doped 3Y-TZP ceramics was investigated by double-torsion methods. The grain boundaries were examined using scanning transmission electron microscopy and energy-dispersive spectroscopy (STEM-EDS). Correlating these analytic data with hydrothermal aging studies using different doping systems, a strategy to strongly bind the segregated dopant cations with the oxygen vacancies at the zirconia-grain boundary was found to improve effectively the aging resistance of Y-TZP ceramics without affecting the resistance to crack propagation. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
St. Louis, Mo. |
Editor |
|
|
| |
Language |
|
Wos |
000403934500010 |
Publication Date |
2017-03-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-0345 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.755 |
Times cited |
3 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; This research was supported by the Research Fund of KU Leuven under project 0T/ 10/052 and the Research Foundation-Flanders (FWO-Vlaanderen) under grant G.0431.10N. We thank J.W. Seo for TEM and sample preparations. F. Zhang thanks the Research Fund of KU Leuven for her postdoctoral fellowship (PDM/15/153) and the JECS-Trust for the travel grant (No. 201599) to perform double-torsion testing in the MATEIS lab of INSA, Lyon, France. Jerome Chevalier would like to dedicate this paper to Maria Cattani Lorente, who recently passed away under tragic conditions. She was deeply involved in the study of dental zirconia and we will miss her. The authors declare no potential conflicts of interest with respect to the authorship and/or publication of this article. ; |
Approved |
Most recent IF: 4.755 |
|
| |
Call Number |
UA @ lucian @ c:irua:144161 |
Serial |
4660 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
van der Stam, W.; Geuchies, J.J.; Altantzis, T.; van den Bos, K.H.W.; Meeldijk, J.D.; Van Aert, S.; Bals, S.; Vanmaekelbergh, D.; de Mello Donega, C. |
|
| |
Title |
Highly Emissive Divalent-Ion-Doped Colloidal CsPb1–xMxBr3Perovskite Nanocrystals through Cation Exchange |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
| |
Volume |
139 |
Issue |
139 |
Pages |
4087-4097 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Colloidal CsPbX3 (X = Br, Cl, and I) perovskite nanocrystals (NCs) have emerged as promising phosphors and solar cell materials due to their remarkable optoelectronic properties. These properties can be tailored by not only controlling the size and shape of the NCs but also postsynthetic composition tuning through topotactic
anion exchange. In contrast, property control by cation exchange is still underdeveloped for colloidal CsPbX3 NCs. Here, we present a method that allows partial cation exchange in colloidal CsPbBr3 NCs, whereby Pb2+ is exchanged for several isovalent cations, resulting in doped CsPb1−xMxBr3 NCs (M= Sn2+, Cd2+, and Zn2+; 0 < x ≤ 0.1), with preservation of the original NC shape. The size of the parent NCs is also preserved in the product NCs, apart from a small (few
%) contraction of the unit cells upon incorporation of the guest cations. The partial Pb2+ for M2+ exchange leads to a blue-shift of the optical spectra, while maintaining the high photoluminescence quantum yields (>50%), sharp absorption features, and narrow emission of the parent CsPbBr3 NCs. The blue-shift in the optical spectra is attributed to the lattice contraction that accompanies the Pb2+ for M2+ cation exchange and is observed to scale linearly with the lattice contraction. This work opens up new possibilities to engineer the properties of halide perovskite NCs, which to date are demonstrated to be the only known
system where cation and anion exchange reactions can be sequentially combined while preserving the original NC shape, resulting in compositionally diverse perovskite NCs. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000397477700027 |
Publication Date |
2017-03-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
13.858 |
Times cited |
535 |
Open Access |
OpenAccess |
|
| |
Notes |
W.v.d.S. and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under grant number ECHO.712.012.001. J.J.G. and D.V. acknowledge financial support from the Debye Graduate program. S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). K.H.W.v.d.B., S.B., S.V.A. and T.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0368.15N, G.0369.15N), a Ph.D. grant to K.H.W.v.d.B, and a postdoctoral research grant to T.A. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara |
Approved |
Most recent IF: 13.858 |
|
| |
Call Number |
EMAT @ emat @ c:irua:141754UA @ admin @ c:irua:141754 |
Serial |
4482 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. |
|
| |
Title |
Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
| |
Volume |
10 |
Issue |
10 |
Pages |
2145-2157 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
| |
Language |
|
Wos |
000402122100006 |
Publication Date |
2017-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.226 |
Times cited |
42 |
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 7.226 |
|
| |
Call Number |
UA @ lucian @ c:irua:143261 |
Serial |
4672 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kurttepeli, M.; Deng, S.; Mattelaer, F.; Cott, D.J.; Vereecken, P.; Dendooven, J.; Detavernier, C.; Bals, S. |
|
| |
Title |
Heterogeneous TiO2/V2O5/Carbon Nanotube Electrodes for Lithium-Ion Batteries |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
|
| |
Volume |
9 |
Issue |
9 |
Pages |
8055-8064 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Vanadium pentoxide (V2O5) is proposed and investigated as a cathode material for lithium-ion (Li-ion) batteries. However, the dissolution of V2O5 during the charge/discharge remains as an issue at the V2O5–electrolyte interface. In this work, we present a heterogeneous nanostructure with carbon nanotubes supported V2O5/titanium dioxide (TiO2) multilayers as electrodes for thin-film Li-ion batteries. Atomic layer deposition of V2O5 on carbon nanotubes provides enhanced Li storage capacity and high rate performance. An additional TiO2 layer leads to increased morphological stability and in return higher electrochemical cycling performance of V2O5/carbon nanotubes. The physical and chemical properties of TiO2/V2O5/carbon nanotubes are characterized by cyclic voltammetry and charge/discharge measurements as well as electron microscopy. The detailed mechanism of the protective TiO2 layer to improve the electrochemical cycling stability of the V2O5 is unveiled. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000396186000021 |
Publication Date |
2017-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.504 |
Times cited |
28 |
Open Access |
OpenAccess |
|
| |
Notes |
European Research Council, 239865 335078 ; Fonds Wetenschappelijk Onderzoek; Agentschap voor Innovatie door Wetenschap en Technologie, 18142 ; Bijzonder Onderzoeksfonds, GOA – 01G01513 ; This research was funded by the Flemish research foundation FWO-Vlaanderen, by the European Research Council (Starting Grant No. 239865 and No. 335078), by IWT-Flanders (SBO project IWT 18142 “SoS-Lion”) and by the Special Research Fund BOF of Ghent University (GOA – 01G01513); colouratoms (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara |
Approved |
Most recent IF: 7.504 |
|
| |
Call Number |
EMAT @ emat @ c:irua:142446UA @ admin @ c:irua:142446 |
Serial |
4572 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kim, E.; Horckmans, L.; Spooren, J.; Vrancken, K.C.; Quaghebeur, M.; Broos, K. |
|
| |
Title |
Selective leaching of Pb, Cu, Ni and Zn from secondary lead smelting residues |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Hydrometallurgy |
Abbreviated Journal |
|
|
| |
Volume |
169 |
Issue |
|
Pages |
372-381 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Several HNO3-based leaching approaches were tested and optimized to selectively recover Pb and other minor metals (Cu, Ni, Zn) from secondary lead smelter residues (i.e., slag and matte). Firstly, the leaching behaviors of Pb and the matrix element Fe were studied at atmospheric pressure in the temperature range 25-70 degrees C. These elements were present in both materials studied as sulfide and oxide phases. For the sulfur-rich matte residue, the Pb leaching increased from 63% to 69% upon increasing the HNO3 concentration from 0.2 M to 0.5 M. However, by adding Fe(III) as an oxidation agent, Pb leaching from the matte amounted to 90% at 25 degrees C. At a higher temperature, Pb leaching was reduced due to PbSO4 precipitation. In this process, Cu, Zn and Ni leaching was insignificant. For the slag residue, HNO3 could not leach Pb (0.03% Pb leached), while Fe leaching was 19.8% due to a galvanic effect. However, Pb leaching of the slag was 82% in the presence of additional Fe(III). Secondly, to enhance leaching of the other base metals (Cu, Zn and Ni) from the matte, roasting followed by water leaching and (microwave assisted or autoclave) pressurized leaching in 0.5 M HNO3 were applied. During roasting, the FeS phase converted to Fe2O3 above 500 degrees C, and PbS and Pb phases were transformed into insoluble PbSO4 above 400 degrees C. Cu, Ni and Zn leaching was drastically enhanced by a roasting step at 600 degrees C followed by leaching with 0.5 M HNO3 at 50 degrees C, or by pressurized HNO3 leaching above 130 degrees C, whereby Pb leaching almost ceased due to PbSO4 precipitation. During the roasting above 600 degrees C, or microwave assisted extraction (MAE) at 160 degrees C for 15 min, FeS was completely converted to iron oxides that can be used as raw material for pig iron production. Based on the results, the methods investigated can be combined as process steps of two possible routes for the selective recovery of valuable metals and the production of a clean source of Fe oxides from the secondary lead smelting residues studied. (C) 2017 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000401878200045 |
Publication Date |
2017-03-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-386x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:144299 |
Serial |
8503 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P. |
|
| |
Title |
Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
|
| |
Volume |
214 |
Issue |
6 |
Pages |
1600889 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000403339900012 |
Publication Date |
2017-03-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1862-6300 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.775 |
Times cited |
8 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.775 |
|
| |
Call Number |
UA @ lucian @ c:irua:144219 |
Serial |
4678 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tarasov, A.; Hu, Z.-Y.; Meledina, M.; Trusov, G.; Goodilin, E.; Van Tendeloo, G.; Dobrovolsky, Y. |
|
| |
Title |
One-Step Microheterogeneous Formation of Rutile@Anatase Core–Shell Nanostructured Microspheres Discovered by Precise Phase Mapping |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
121 |
Issue |
121 |
Pages |
4443-4450 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Nanostructured core−shell microspheres with a rough rutile core and a thin anatase shell are synthesized via a one-step heterogeneous templated hydrolysis process of TiCl4 vapor on the aerosol water−air interface. The rutile-in-anatase core−shell structure has been evidenced by different electron microscopy techniques, including electron energy-loss spectroscopy and 3D electron tomography. A new mechanism for the formation of a crystalline rutile core inside the anatase shell is proposed based on a statistical evaluation of a large number of electron microscopy data. We found that the control over the TiCl4 vapor pressure, the ratio between TiCl4 and H2O aerosol, and the reaction conditions plays a crucial role in the formation of the core−shell morphology and increases the yield of nanostructured microspheres. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000395616200038 |
Publication Date |
2017-03-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
OpenAccess |
|
| |
Notes |
Z.-Y.H., M. M., and G.V.T. acknowledge support from the the EC Framework 7 program ESTEEM2 (Reference 312483). |
Approved |
Most recent IF: 4.536 |
|
| |
Call Number |
EMAT @ emat @ c:irua:141720 |
Serial |
4472 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhang, L.; Batuk, D.; Chen, G.; Tarascon, J.-M. |
|
| |
Title |
Electrochemically activated MnO as a cathode material for sodium-ion batteries |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Electrochemistry communications |
Abbreviated Journal |
Electrochem Commun |
|
| |
Volume |
77 |
Issue |
|
Pages |
81-84 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Besides classical electrode materials pertaining to Li-ion batteries, recent interest has been devoted to pairs of active redox composites having a redox center and an intercalant source. Taking advantage of the NaPFG salt decomposition above 4.2 V. we extrapolate this concept to the electrochemical in situ preparation of F-based MnO composite electrodes for Na-ion batteries. Such electrodes exhibit a reversible discharge capacity of 145 mAh g(-1) at room temperature. The amorphization of pristine MnO electrode after activation is attributed to the electrochemical grinding effect caused by substantial atomic migration and lattice strain build-up upon cycling. (C) 2017 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000399510400019 |
Publication Date |
2017-02-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1388-2481 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.396 |
Times cited |
8 |
Open Access |
OpenAccess |
|
| |
Notes |
; This work was partially supported by the Hong Kong Research Grants Council under the General Research Fund Project #611213. L.Z. thanks the HKUST for his Postgraduate Studentship. ; |
Approved |
Most recent IF: 4.396 |
|
| |
Call Number |
UA @ lucian @ c:irua:143648 |
Serial |
4650 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Cao, M.; Xiong, D.-B.; Tan, Z.; Ji, G.; Amin-Ahmadi, B.; Guo, Q.; Fan, G.; Guo, C.; Li, Z.; Zhang, D. |
|
| |
Title |
Aligning graphene in bulk copper : nacre-inspired nanolaminated architecture coupled with in-situ processing for enhanced mechanical properties and high electrical conductivity |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
|
|
| |
Volume |
117 |
Issue |
|
Pages |
65-74 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Methods used to strengthen metals generally also cause a pronounced decrease in ductility and electrical conductivity. In this work a bioinspired strategy is applied to surmount the dilemma. By assembling copper submicron flakes cladded with in-situ grown graphene, graphene/copper matrix composites with a nanolaminated architecture inspired by a natural nacre have been prepared. Owing to a combined effect-from the bioinspired nanolaminated architecture and improved interfacial bonding, a synergy has been achieved between mechanical strength and ductility as well as electrical conductivity in the graphene/copper matrix composites. With a low volume fraction of only 2.5% of graphene, the composite shows a yield strength and elastic modulus similar to 177% and similar to 25% higher than that of unreinforced copper matrix, respectively, while retains ductility and electrical conductivity comparable to that of pure copper. The bioinspired nanolaminated architecture enhances the efficiencies of two-dimensional (2D) graphene in mechanical strengthening and electrical conducting by aligning graphene to maximize performance for required loading and carrier transporting conditions, and toughens the composites by crack deflection. Meanwhile, in-situ growth of graphene is beneficial for improving interfacial bonding and structural quality of graphene. The strategy sheds light on the development of composites with good combined structural and functional properties. (C) 2017 Elsevier Ltd. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000400212100008 |
Publication Date |
2017-02-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:152635 |
Serial |
7435 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Pearce, P.E.; Perez, A.J.; Rousse, G.; Saubanère, M.; Batuk, D.; Foix, D.; McCalla, E.; Abakumov, A.M.; Van Tendeloo, G.; Doublet, M.-L.; Tarascon, J.-M. |
|
| |
Title |
Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2IrO3 |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nature materials |
Abbreviated Journal |
Nat Mater |
|
| |
Volume |
16 |
Issue |
5 |
Pages |
580-586 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Lithium-ion battery cathode materials have relied on cationic redox reactions until the recent discovery of anionic redox activity in Li-rich layered compounds which enables capacities as high as 300 mAh g(-1). In the quest for new high-capacity electrodes with anionic redox, a still unanswered question was remaining regarding the importance of the structural dimensionality. The present manuscript provides an answer. We herein report on a beta-Li2IrO3 phase which, in spite of having the Ir arranged in a tridimensional (3D) framework instead of the typical two-dimensional (2D) layers seen in other Li-rich oxides, can reversibly exchange 2.5 e(-) per Ir, the highest value ever reported for any insertion reaction involving d-metals. We show that such a large activity results from joint reversible cationic (Mn+) and anionic (O-2)(n-) redox processes, the latter being visualized via complementary transmission electron microscopy and neutron diffraction experiments, and confirmed by density functional theory calculations. Moreover, beta-Li2IrO3 presents a good cycling behaviour while showing neither cationic migration nor shearing of atomic layers as seen in 2D-layered Li-rich materials. Remarkably, the anionic redox process occurs jointly with the oxidation of Ir4+ at potentials as low as 3.4 V versus Li+/Li-0, as equivalently observed in the layered alpha-Li2IrO3 polymorph. Theoretical calculations elucidate the electrochemical similarities and differences of the 3D versus 2D polymorphs in terms of structural, electronic and mechanical descriptors. Our findings free the structural dimensionality constraint and broaden the possibilities in designing high-energy-density electrodes for the next generation of Li-ion batteries. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000400004200018 |
Publication Date |
2017-02-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1476-1122 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
39.737 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
The authors thank Q. Jacquet for fruitful discussions and V. Pomjakushin for his valuable help in neutron diffraction experiments. This work is based on experiments performed at the Swiss Spallation Neutron Source SINQ, Paul Scherrer Institute, Villigen, Switzerland. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the US Department of Energy under contract No. DE-AC02-06CH11357 and is greatly acknowledged. J.-M.T. acknowledges funding from the European Research Council (ERC) (FP/2014)/ERC Grant-Project 670116-ARPEMA. E.M. acknowledges financial support from the Fonds de Recherche du Quebec-Nature et Technologies. |
Approved |
Most recent IF: 39.737 |
|
| |
Call Number |
EMAT @ emat @c:irua:147502 |
Serial |
4773 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Truong, B.; Siegert, K.; Lin, A.; Miller, V.; Krebs, F.C. |
|
| |
Title |
Apical application of nanosecond-pulsed dielectric barrier discharge plasma causes the basolateral release of adenosine triphosphate as a damage-associated molecular pattern from polarized HaCaT cells |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Plasma medicine |
Abbreviated Journal |
|
|
| |
Volume |
7 |
Issue |
2 |
Pages |
117-131 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Promising biomedical uses for nonthermal plasma (NTP) in the fields of regenerative medicine, cancer therapy, and vaccine delivery involve the noninvasive application of uniform nonequilibrium plasma (including dielectric barrier discharge plasma) to living skin. Whereas most investigations have focused on achieving desired therapeutic outcomes, fewer studies have examined the mechanisms and pathways by which epithelial cells respond to NTP exposure. Using a transwell apical-basolateral-chambered system to culture the human keratinocyte HaCaT cell line, in vitro experiments were performed to demonstrate the effects of nanosecond-pulsed dielectric barrier discharge (nsDBD) plasma on polarized epithelial cell viability, monolayer permeability, intracellular oxidative stress, and the release of adenosine triphosphate (ATP). Application of nsDBD plasma at 60 Hz or below had minimal or no effect on HaCaT monolayer viability or permeability. nsDBD plasma exposure did, however, result in frequency-dependent reductions in intracellular glutathione (indicating direct induction of oxidative stress by nsDBD plasma) and increased extracellular ATP concentrations in the ba-solateral (subepithelial) media, which are indicators of cellular stress and an NTP-induced inflammatory response. These studies provide new insights into nsDBD plasma-induced inflammation and local innate immune responses initiated by polarized epithelial tissues. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
2017-02-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:155656 |
Serial |
7465 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S. |
|
| |
Title |
The Chemical Route to a Carbon Dioxide Neutral World |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
| |
Volume |
10 |
Issue |
10 |
Pages |
1039-1055 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy
supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000398182800002 |
Publication Date |
2017-02-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.226 |
Times cited |
75 |
Open Access |
OpenAccess |
|
| |
Notes |
This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. |
Approved |
Most recent IF: 7.226 |
|
| |
Call Number |
PLASMANT @ plasmant @ c:irua:141916 |
Serial |
4532 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K. |
|
| |
Title |
Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
| |
Volume |
89 |
Issue |
89 |
Pages |
3326-3334 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
| |
Language |
|
Wos |
000397478300015 |
Publication Date |
2017-02-23 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
7 |
Open Access |
OpenAccess |
|
| |
Notes |
; 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 Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; |
Approved |
Most recent IF: 6.32 |
|
| |
Call Number |
UA @ lucian @ c:irua:140886 |
Serial |
4451 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Stafford, B.H.; Sieger, M.; Ottolinger, R.; Meledin, A.; Strickland, N.M.; Wimbush, S.C.; Van Tendeloo, G.; Huehne, R.; Schultz, L. |
|
| |
Title |
Tilted BaHfO3 nanorod artificial pinning centres in REBCO films on inclined substrate deposited-MgO coated conductor templates |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
|
| |
Volume |
30 |
Issue |
5 |
Pages |
055002 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
We grow BaHfO3 (BHO) nanorods in REBa2Cu3O7-x (REBCO, RE: Gd or Y) thin films on metal tapes coated with the inclined substrate deposited (ISD)-MgO template by both electron beam physical vapour deposition and pulsed laser deposition. In both cases the nanorods are inclined by an angle of 21 degrees-29 degrees with respect to the sample surface normal as a consequence of the tilted growth of the REBCO film resulting from the ISD-MgO layer. We present angular critical current density (J(c)) anisotropy as well as field- and temperature-dependant J(c) data of the BHO nanorod-containing GdBCO films demonstrating an increase in J(c) over a wide range of temperatures between 30 and 77 K and magnetic fields up to 8 T. In addition, we show that the angle of the peak in the J(c) anisotropy curve resulting from the nanorods is dependent both on temperature and magnetic field. The largest J(c) enhancement from the addition of the nanorods was found to occur at 30 K, 3 T, resulting in a J(c) of 3.0 MA cm(-2). |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000398860300001 |
Publication Date |
2017-02-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-2048 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
6 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; The authors would like to thank Anh Tu Bohn and other colleagues at THEVA Dunnschichtechnik GmbH for technical assistance and helpful discussion and R Nast for assistance with sample patterning. We also acknowledge partial support from EUROTAPES, a collaborative project funded by the European Commission's Seventh Framework Program (FP7/2007-2013) under Grant Agreement n. 280432. ; |
Approved |
Most recent IF: 2.878 |
|
| |
Call Number |
UA @ lucian @ c:irua:143641 |
Serial |
4694 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kong, L.; Wang, W.; Murphy, A.B.; Xia, G. |
|
| |
Title |
Numerical analysis of direct-current microdischarge for space propulsion applications using the particle-in-cell/Monte Carlo collision (PIC/MCC) method |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
| |
Volume |
50 |
Issue |
16 |
Pages |
165203 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Microdischarges are an important type of plasma discharge that possess several unique characteristics, such as the presence of a stable glow discharge, high plasma density and intense excimer radiation, leading to several potential applications. The intense and controllable gas heating within the extremely small dimensions of microdischarges has been exploited in microthruster technologies by incorporating a micro-nozzle to generate the thrust. This kind of microthruster has a significantly improved specific impulse performance compared to conventional cold gas thrusters, and can meet the requirements arising from the emerging development and application of micro-spacecraft. In this paper, we performed a self-consistent 2D particle-in-cell simulation, with a Monte Carlo collision model, of a microdischarge operating in a prototype micro-plasma thruster with a hollow cylinder geometry and a divergent micro-nozzle. The model takes into account the thermionic electron emission including the Schottky effect, the secondary electron emission due to cathode bombardment by the plasma ions, several different collision processes, and a non-uniform argon background gas density in the cathode-anode gap. Results in the high-pressure (several hundreds of Torr), high-current (mA) operating regime showing the behavior of the plasma density, potential distribution, and energy flux towards the hollow cathode and anode are presented and discussed. In addition, the results of simulations showing the effect of different argon gas pressures, cathode material work function and discharge voltage on the operation of the microdischarge thruster are presented. Our calculated properties are compared with experimental data under similar conditions and qualitative and quantitative agreements are reached. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000398856300001 |
Publication Date |
2017-02-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.588 |
Times cited |
8 |
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.588 |
|
| |
Call Number |
UA @ lucian @ c:irua:143642 |
Serial |
4674 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, B.; Bansil, A.; Melskens, J.; Zeman, M.; Smets, A.H.M.; Kulbak, M.; Hodes, G.; Cahen, D.; Brück, E. |
|
| |
Title |
New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
791 |
Issue |
791 |
Pages |
012021 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000400610500021 |
Publication Date |
2017-02-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6588 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W.S., by ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands (www.adem- innovationlab.nl), and the STW Vidi grant of A.S., Grant No. 10782. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7 th Framework Programme, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. Research at the University of Antwerp was supported by FWO grants G022414N and G015013. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. The work at the Weizmann Institute was supported by the Sidney E. Frank Foundation through the Israel Science Foundation, by the Israel Ministry of Science, and the Israel National Nano-Initiative. D.C. holds the Sylvia and Rowland Schaefer Chair in Energy Research. |
Approved |
Most recent IF: NA |
|
| |
Call Number |
CMT @ cmt @ c:irua:140850 |
Serial |
4426 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Callewaert, V.; Saniz, R.; Barbiellini, B.; Partoens, B. |
|
| |
Title |
Surface states and positron annihilation spectroscopy: results and prospects from a first-principles approach |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
791 |
Issue |
791 |
Pages |
012036 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The trapping of positrons at the surface of a material can be exploited to study quite selectively the surface properties of the latter by means of positron annihilation spectroscopy techniques. To support these, it is desirable to be able to theoretically predict the existence of such positronic surface states and to describe their annihilation characteristics with core or valence surface electrons in a reliable way. Here, we build on the well-developed first-principles techniques for the study of positrons in bulk solids as well as on previous models for surfaces, and investigate two schemes that can improve the theoretical description of the interaction of positrons with surfaces. One is based on supplementing the local-density correlation potential with the corrugated image potential at the surface, and the other is based on the weighted-density approximation to correlation. We discuss our results for topological insulators, graphene layers, and quantum dots, with emphasis on the information that can be directly related to experiment. We also discuss some open theoretical problems that should be addressed by future research. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000400610500036 |
Publication Date |
2017-02-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6588 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
We acknowledge financial support from FWO-Vlaanderen (projects G.0150.13 and G.0224.14N). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02- 05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. |
Approved |
Most recent IF: NA |
|
| |
Call Number |
CMT @ cmt @ c:irua:140847 |
Serial |
4425 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Batuk, D.; Batuk, M.; Morozov, V.A.; Meert, K.W.; Smet, P.F.; Poelman, D.; Abakumov, A.M.; Hadermann, J. |
|
| |
Title |
Effect of cation vacancies on the crystal structure and luminescent properties of Ca(0.85-1.5x)Gd(x)Eu(0.1)_(0.05+0.5x)WO(4) (0<x<0.567) scheelite-based red phosphors |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of alloys and compounds |
Abbreviated Journal |
J Alloy Compd |
|
| |
Volume |
706 |
Issue |
706 |
Pages |
358-369 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The Ca0.85-1.5xGdxEu0.1_0.05-0.5xWO4 (0 < x < 0.567) series of cation-deficient scheelites is investigated to unveil the influence of the cation vacancies on the crystal structure and luminescent properties. The concentration of the vacancies is varied by the heterovalent substitution of Gd3+ for Ca2+, keeping the concentration of the Eu3+ luminescent centers constant in all compounds of the series. The crystal structure of the materials is studied using a combination of transmission electron microscopy and synchrotron X-ray powder diffraction. At low vacancy concentration (x = 0.1, 0.2), cations and cation vacancies are randomly distributed in the structure, and the materials preserve the I41/a symmetry of the parent scheelite structure [x = 0.1: a = 5.25151(1) Å, c = 11.39479(2) Å; x = 0.2: a = 5.25042(1) Å, c = 11.41335(2) Å]. At higher concentration, the cation-vacancy ordering gives rise to incommensurately modulated structures. The x = 0.3 structure has a (3 + 2)D tetragonal symmetry [superspace group I41/a(a,b,0)00(-b,a,0)00, a = 5.24700(1) Å, c = 11.45514(3) Å, q1 = 0.51637(14)a* + 0.80761(13)b*, q2 = -0.80761a* + 0.51637b*]. At x = 0.4, the scheelite basic cell undergoes a monoclinic distortion with the formation of the (3 + 1)D structure [superspace group I2/b(a,b,0)00, a = 5.23757(1) Å, b = 5.25035(1) Å, c = 11.45750(2) Å, g = 90.5120(2) o, q = 0.54206(8)a* + 0.79330(8)b*]. In both structures, the antiphase Ca and (Gd,Eu) occupancy modulations indicate that the ordering between the A cations and vacancies also induces partial Ca/(Gd,Eu) cation ordering. Further increase of the Gd3þ content up to x = 0.567 leads to the formation of a monoclinic phase (space group C2/c) with the Eu2/3WO4-type structure. Despite the difference in the cation-vacancy ordering patterns, all materials in the series demonstrate very similar quantum efficiency and luminescence decay lifetimes. However, the difference in the local coordination environment of the A cation species noticeably affects the line width and the multiplet splitting of the 4f6-4f6 transitions. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000397997300045 |
Publication Date |
2017-02-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.133 |
Times cited |
2 |
Open Access |
OpenAccess |
|
| |
Notes |
This research was supported by FWO (Flanders Research Foundation, project G039211N). V.A.M. is grateful for financial support of the Russian Foundation for Basic Research (Grant 15-03-07741).We are grateful to the ESRF for granting the beamtime at the ID22 beamline and to Andy Fitch for the support during the experiment. |
Approved |
Most recent IF: 3.133 |
|
| |
Call Number |
EMAT @ emat @ c:irua:142367 |
Serial |
4581 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M. |
|
| |
Title |
Reversible structural transition in nanoconfined ice |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
95 |
Issue |
95 |
Pages |
064105 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000393943300005 |
Publication Date |
2017-02-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
23 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:141994 |
Serial |
4558 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Lizin, S.; Van Dael, M.; Van Passel, S.; Van Dael, M. |
|
| |
Title |
Battery pack recycling : behaviour change interventions derived from an integrative theory of planned behaviour study |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
|
| |
Volume |
122 |
Issue |
|
Pages |
66-82 |
|
| |
Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
|
| |
Abstract |
Belgium has passed the 45% cap, mandated by the European Union, by achieving a collection rate of over 50% in 2012. Having such a collection rate, Belgium is amongst the frontrunners in battery recycling in Europe. However, despite the efforts, about 40% of used batteries are still not properly collected. Particularly troublesome according to the national producer responsibility organization are the battery packs. In this paper we therefore investigate the drivers and barriers to battery pack drop-off intention perceived by Belgian households using an integrative model based on the Theory of Planned Behaviour. An R2 of 0.64 was found, which according to the literature on partial least squares structural equation modelling signals a moderate yet very close to substantial coefficient of determination. We find that on average perceived behavioural control and moral norms have the largest influence on the intention to drop-off used battery packs as quickly as possible. Based on the insights gained, recommendations are made for both behaviour change interventions and future research. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000401881300007 |
Publication Date |
2017-02-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.313 |
Times cited |
21 |
Open Access |
|
|
| |
Notes |
; The corresponding author wishes to thank the Research Foundation Flanders (FWO) for granting him a postdoctoral grant [grant number: 12G5415N]. Furthermore, the second author wishes to express her gratitude for funding her to the SUMMA policy platform. Furthermore, we wish to express our sincere gratitude to Peter Coonen and Nele Peeters of Bebat for their time and willingness to share information with us. ; |
Approved |
Most recent IF: 3.313 |
|
| |
Call Number |
UA @ admin @ c:irua:140681 |
Serial |
6159 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
|
| |
Title |
Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
| |
Volume |
29 |
Issue |
25 |
Pages |
255702 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000402434900002 |
Publication Date |
2017-02-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.649 |
|
| |
Call Number |
UA @ lucian @ c:irua:144183 |
Serial |
4676 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Abeysinghe, D.; Smith, M.D.; Yeon, J.; Tran, T.T.; Sena, R.P.; Hadermann, J.; Halasyamani, P.S.; zur Loye, H.-C. |
|
| |
Title |
Crystal growth and structure analysis of Ce-18-W-10-O-57 : a complex oxide containing tungsten in an unusual trigonal prismatic coordination environment |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
|
| |
Volume |
56 |
Issue |
5 |
Pages |
2566-2575 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The noncentrosymmetric tungstate oxide, Ce18W10O57) was synthesized for the first time as high-quality single crystals via the molten chloride flux method and structurally characterized by single-crystal X-ray diffraction. The compound is a structural analogue to the previously reported La18W10O57, which crystallizes in the hexagonal space group P (6) over bar 2c. The +3 oxidation state of cerium in Ce18W10O57 was achieved via the in situ reduction of Ce(IV) to Ce(III) using Zn metal. The structure consists of both isolated and face-shared WO6 octahedra and, surprisingly, isolated WO6 trigonal prisms. A careful analysis of the packing arrangement in the structure makes it possible to explain the unusual structural architecture of Ce18W10O57, which is described in detail. The temperature-dependent magnetic susceptibility of Ce18W10O57 indicates that the cerium(III) f(1) cations do not order magnetically and exhibit simple paramagnetic behavior. The SHG efficiency of Ln(18)W(10)O(57) (Ln = La, Ce) was measured as a function of particle size, and both compounds were found to be SHG active with efficiency approximately equal to that of alpha-SiO2. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
|
|
| |
Language |
|
Wos |
000395847300026 |
Publication Date |
2017-02-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.857 |
Times cited |
9 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; Financial support for this work was provided by the National Science Foundation under DMR-1301757 and is gratefully acknowledged. T.T.T. and P.S.H. thank the Welch Foundation (Grant E-1457) and NSF-DMR-1503573. ; |
Approved |
Most recent IF: 4.857 |
|
| |
Call Number |
UA @ lucian @ c:irua:142449 |
Serial |
4643 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kim, E.; Horckmans, L.; Spooren, J.; Broos, K.; Vrancken, K.C.M.; Quaghebeur, M. |
|
| |
Title |
Recycling of a secondary lead smelting matte by selective citrate leaching of valuable metals and simultaneous recovery of hematite as a secondary resource |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Hydrometallurgy |
Abbreviated Journal |
|
|
| |
Volume |
169 |
Issue |
|
Pages |
290-296 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Anew recycling process, according to the zero-waste concept, was investigated for an iron rich waste stream, more specifically a secondary lead smelting matte. The process consists of a selective citrate leaching of Pb, Cu, Ni and Zn in combination with a roasting step, leading to a simultaneous recovery of hematite as a secondary iron resource. The parameters, such as leaching time, leaching temperature, H2O2 concentration and roasting temperature, were experimentally optimized. The maximum Pb leaching efficiency was 93% and the leachability of Cu (33%) and Zn (11%) increased slightly in the presence of 0.5 M H2O2 in 1 M citrate at 25 degrees C and pH 5.5. Importantly, almost no Fe was leached (< 0.6%) from the iron rich matrix material at this condition allowing for a maximal recovery of hematite as a secondary resource after further treatment (i.e. roasting or sulfur removal). The leachability of Pb, Cu, Ni and Zn was strongly affected by the roasting temperature. Maximum leaching efficiency in 1 M citrate (25 degrees C, L/S ratio 10, pH 6.5) was 93% for Pb, 80% for Cu and 60% for Zn at a roasting temperature of 600 degrees C, while for Ni the maximum leaching efficiency of 53% was reached after roasting at 650 degrees C. Furthermore, when oxidative roasting was applied, the leaching residue consists dominantly of hematite (Fe2O3) with minor quantities of PbSO4, which can be used as pig iron ore (Fe > 60 wt%). (C) 2017 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000401878200035 |
Publication Date |
2017-02-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-386x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:144298 |
Serial |
8463 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhang, S.; Sahin, H.; Torun, E.; Peeters, F.; Martien, D.; DaPron, T.; Dilley, N.; Newman, N. |
|
| |
Title |
Fundamental mechanisms responsible for the temperature coefficient of resonant frequency in microwave dielectric ceramics |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of the American Ceramic Society |
Abbreviated Journal |
J Am Ceram Soc |
|
| |
Volume |
100 |
Issue |
100 |
Pages |
1508-1516 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The temperature coefficient of resonant frequency ((f)) of a microwave resonator is determined by three materials parameters according to the following equation: (f)=-(1/2 (epsilon) + 1/2 + (L)), where (L), (epsilon), and are defined as the linear temperature coefficients of the lattice constant, dielectric constant, and magnetic permeability, respectively. We have experimentally determined each of these parameters for Ba(Zn1/3Ta2/3)O-3, 0.8 at.% Ni-doped Ba(Zn1/3Ta2/3)O-3, and Ba(Ni1/3Ta2/3)O-3 ceramics. These results, in combination with density functional theory calculations, have allowed us to develop a much improved understanding of the fundamental physical mechanisms responsible for the temperature coefficient of resonant frequency, (f). |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Columbus, Ohio |
Editor |
|
|
| |
Language |
|
Wos |
000399610800034 |
Publication Date |
2017-02-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0002-7820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.841 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 2.841 |
|
| |
Call Number |
UA @ lucian @ c:irua:143682 |
Serial |
4597 |
|
| Permanent link to this record |
