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Author Saveleva, V.A.; Wang, L.; Kasian, O.; Batuk, M.; Hadermann, J.; Gallet, J.-j.; Bournel, F.; Alonso-Vante, N.; Ozouf, G.; Beauger, C.; Mayrhofer, K.J.J.; Cherevko, S.; Gago, A.S.; Friedrich, K.A.; Zafeiratos, S.; Savinova, E.R. url  doi
openurl 
  Title Insight into the Mechanisms of High Activity and Stability of Iridium Supported on Antimony-Doped Tin Oxide Aerogel for Anodes of Proton Exchange Membrane Water Electrolyzers Type A1 Journal article
  Year 2020 Publication Acs Catalysis Abbreviated Journal Acs Catal  
  Volume 10 Issue 4 Pages 2508-2516  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The use of high amounts of iridium in industrial proton exchange membrane water electrolysers (PEMWE) could hinder their widespread use for the decarbonisation of society with hydrogen. Non-thermally oxidised Ir nanoparticles supported on antimony-doped tin oxide (SnO2:Sb, ATO) aerogel allow decreasing the use of the precious metal by more than 70 %, while enhancing the electro-catalytic activity and stability. To date the origin of these benefits remains unknown. Here we present clear evidence on the mechanisms that lead to the enhancement of the electrochemical properties of the catalyst. Operando near ambient pressure X-ray photoelectron spectroscopy on membrane electrode assemblies reveals a low degree of Ir oxidation, attributed to the oxygen spill-over from Ir to SnO2:Sb. Furthermore, the formation of highly unstable Ir(III) species is mitigated, while the decrease of Ir dissolution in Ir/SnO2:Sb is confirmed by inductively coupled plasma mass spectrometry (ICP-MS). The mechanisms that lead to the high activity and stability of Ir catalyst supported on SnO2:Sb aerogel for PEMWE are thus unveiled.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000516887400011 Publication Date 2020-02-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.9 Times cited Open Access OpenAccess  
  Notes The research leading to these results has received funding from the European Union’s Seventh Framework Program (FP7/2007-2013) for Fuel Cell and Hydrogen Joint Technology (FCH JU) Initiative under Grant No. 621237 (INSIDE). In addition, A.S.G. and C.B. thank the European Union’s Horizon 2020 research and innovation programme for funding the project PRETZEL under grant agreement No 779478 and it is supported by FCH JU. Solvay is acknowledged for providing Aquivion membrane and ionomer. Approved Most recent IF: 12.9; 2020 IF: 10.614  
  Call Number EMAT @ emat @c:irua:167147 Serial (down) 6341  
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Author Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. pdf  url
doi  openurl
  Title Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry B Abbreviated Journal J Phys Chem B  
  Volume 124 Issue 6 Pages 1082-1089  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000512222500015 Publication Date 2020-02-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1520-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited Open Access  
  Notes We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. Approved Most recent IF: 3.3; 2020 IF: 3.177  
  Call Number PLASMANT @ plasmant @c:irua:166488 Serial (down) 6340  
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Author Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. pdf  url
doi  openurl
  Title CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? Type A1 Journal article
  Year 2020 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 22 Issue 4 Pages 1366-1377  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>.  
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  Language Wos 000518034000032 Publication Date 2020-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.8 Times cited Open Access OpenAccess  
  Notes H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Approved Most recent IF: 9.8; 2020 IF: 9.125  
  Call Number PLASMANT @ plasmant @c:irua:167136 Serial (down) 6339  
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Author Hoffman, B.M.; Lukoyanov, D.; Yang, Z.-Y.; Dean, D.R.; Seefeldt, L.C. pdf  url
doi  openurl
  Title Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage Type A1 Journal Article
  Year 2014 Publication Chemical Reviews Abbreviated Journal Chem. Rev.  
  Volume 114 Issue 8 Pages 4041-4062  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract Ammonia is a crucial nutrient used for plant growth and as a building block in pharmaceutical and chemical industry, produced via nitrogen fixation of the ubiquitous atmospheric N2. Current industrial ammonia production relies heavily on fossil resources, but a lot of work is put into developing non-fossil based pathways. Among these is the use of nonequilibrium plasma. In this work, we investigated water vapor as H source for nitrogen fixation into NH3 by non-equilibrium plasma. The highest selectivity towards NH3 was observed with low amounts of added H2O vapor, but the highest production rate was reached at high H2O vapor.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2014-04-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2665 ISBN Additional Links  
  Impact Factor Times cited Open Access  
  Notes We would like to thank Sylvia Dewilde (Department of Biomedical Sciences) for providing analytical equipment. Approved no  
  Call Number PLASMANT @ plasmant @ Serial (down) 6337  
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Author Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E. url  doi
openurl 
  Title Defect‐Directed Growth of Symmetrically Branched Metal Nanocrystals Type A1 Journal article
  Year 2020 Publication Angewandte Chemie (International ed. Print) Abbreviated Journal Angew. Chem.  
  Volume 132 Issue 132 Pages 953-960  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near‐field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single‐crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs.  
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  Language Wos 000505279500063 Publication Date 2020-01-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0044-8249 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi),Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Strucre Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E. B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding from the National Science Foundation (award number: 1602476), Research Corporation for Scietific Advancement (2017 Frontiers in Research Excellence and Discovery Award), and the European Union’s Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO).; sygma Approved Most recent IF: NA  
  Call Number EMAT @ emat @c:irua:166581 Serial (down) 6336  
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Author González-Rubio, G.; Milagres de Oliveira, T.; Albrecht, W.; Díaz-Núñez, P.; Castro-Palacio, J.C.; Prada, A.; González, R.I.; Scarabelli, L.; Bañares, L.; Rivera, A.; Liz-Marzán, L.M.; Peña-Rodríguez, O.; Bals, S.; Guerrero-Martínez, A. pdf  url
doi  openurl
  Title Formation of Hollow Gold Nanocrystals by Nanosecond Laser Irradiation Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett  
  Volume 11 Issue 11 Pages 670-677  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The irradiation of spherical gold nanoparticles (AuNPs) with nanosecond laser pulses induces shape transformations yielding nanocrystals with an inner cavity. The concentration of the stabilizing surfactant, the use of moderate pulse fluences, and the size of the irradiated AuNPs determine the efficiency of the process and the nature of the void. Hollow nanocrystals are obtained when molecules from the surrounding medium (e.g., water and organic matter derived from the surfactant) are trapped during laser pulse irradiation. These experimental observations suggest the existence of a subtle balance between the heating and cooling processes experienced by the nanocrystals, which induce their expansion and subsequent recrystallization keeping exogenous matter inside. The described approach provides valuable insight into the mechanism of interaction of pulsed nanosecond laser with AuNPs, along with interesting prospects for the development of hollow plasmonic nanoparticles with potential applications related to gas and liquid storage at the nanoscale.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000512223400012 Publication Date 2020-02-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.7 Times cited 15 Open Access OpenAccess  
  Notes This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00, PGC2018-096444-B-I00, ENE2015-70300-C3-3, and MAT2017-86659-R), the EUROfusion Consortium (Grant ENR-IFE19.CCFE-01) and the Madrid Regional Government (Grants P2018/NMT-4389 and P2018/EMT-4437). This project has received funding from the European Commission (grant 731019, EUSMI & grant 823717, ESTEEM3). The publication is based also upon work from COST Action TUMIEE (CA17126). The facilities provided by the Center for Ultrafast Lasers at Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by the Centro de Supercomputacion y Visualizacion de Madrid (CeSViMa). L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant MDM-2017-0720). This project has also received funding from the European Research Council (ERC Consolidator Grant 815128, REALNANO). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant 797153, SOPMEN). A.P. and R.I.G. acknowledge the support of FONDECYT under Grants 3190123 and 11180557 and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia FB-0807. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).; sygma; esteem3JRA; esteem3reported Approved Most recent IF: 5.7; 2020 IF: 9.353  
  Call Number EMAT @ emat @c:irua:166504 Serial (down) 6334  
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Author Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. pdf  url
doi  openurl
  Title Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics Type A1 Journal article
  Year 2020 Publication Computational Materials Science Abbreviated Journal Comp Mater Sci  
  Volume 177 Issue Pages 109581  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique.  
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  Corporate Author Thesis  
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  Language Wos 000519576300001 Publication Date 2020-02-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0927-0256 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited Open Access  
  Notes JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. Approved Most recent IF: 3.3; 2020 IF: 2.292  
  Call Number PLASMANT @ plasmant @c:irua:166773 Serial (down) 6333  
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Author Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. url  doi
openurl 
  Title Vertical van der Waals heterostructure of single layer InSe and SiGe Type A1 Journal article
  Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 123 Issue 51 Pages 31232-31237  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000505632900050 Publication Date 2019-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:165718 Serial (down) 6332  
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Author Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rivera-Julio, J.; Espejo, C.; Milošević, M.V.; Peeters, F.M. pdf  url
doi  openurl
  Title Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study Type A1 Journal article
  Year 2020 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 32 Issue 14 Pages 145502  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000507894400001 Publication Date 2019-12-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.7 Times cited 2 Open Access  
  Notes ; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712-Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. The authors gratefully acknowledge the support from the High Performance Computing core facility CalcUA and the TOPBOF project at the University of Antwerp, Belgium; and the computing time granted on the supercomputer Mogon at Johannes Gutenberg University Mainz (hpc.uni-mainz.de). ; Approved Most recent IF: 2.7; 2020 IF: 2.649  
  Call Number UA @ admin @ c:irua:165644 Serial (down) 6330  
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Author Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. url  doi
openurl 
  Title Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering Type A1 Journal article
  Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 126 Issue 21 Pages 215104  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing.  
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  Language Wos 000504007300023 Publication Date 2019-12-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 70 Open Access  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:165733 Serial (down) 6329  
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Author Bafekry, A.; Shayesteh, S.F.; Ghergherehchi, M.; Peeters, F.M. pdf  doi
openurl 
  Title Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption Type A1 Journal article
  Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 126 Issue 14 Pages 144304  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing.  
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  Language Wos 000503995300019 Publication Date 2019-10-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 56 Open Access  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:165160 Serial (down) 6328  
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Author Tran Phong Le, P.; Hofhuis, K.; Rana, A.; Huijben, M.; Hilgenkamp, H.; Rijnders, G.A.J.H.M.; ten Elshof, J.E.; Koster, G.; Gauquelin, N.; Lumbeeck, G.; Schuessler-Langeheine, C.; Popescu, H.; Fortuna, F.; Smit, S.; Verbeek, X.H.; Araizi-Kanoutas, G.; Mishra, S.; Vaskivskyi, I.; Duerr, H.A.; Golden, M.S. url  doi
openurl 
  Title Tailoring vanadium dioxide film orientation using nanosheets : a combined microscopy, diffraction, transport, and soft X-ray in transmission study Type A1 Journal article
  Year 2020 Publication Advanced Functional Materials Abbreviated Journal Adv Funct Mater  
  Volume 30 Issue 1 Pages 1900028  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Vanadium dioxide (VO2) is a much-discussed material for oxide electronics and neuromorphic computing applications. Here, heteroepitaxy of VO2 is realized on top of oxide nanosheets that cover either the amorphous silicon dioxide surfaces of Si substrates or X-ray transparent silicon nitride membranes. The out-of-plane orientation of the VO2 thin films is controlled at will between (011)(M1)/(110)(R) and (-402)(M1)/(002)(R) by coating the bulk substrates with Ti0.87O2 and NbWO6 nanosheets, respectively, prior to VO2 growth. Temperature-dependent X-ray diffraction and automated crystal orientation mapping in microprobe transmission electron microscope mode (ACOM-TEM) characterize the high phase purity, the crystallographic and orientational properties of the VO2 films. Transport measurements and soft X-ray absorption in transmission are used to probe the VO2 metal-insulator transition, showing results of a quality equal to those from epitaxial films on bulk single-crystal substrates. Successful local manipulation of two different VO2 orientations on a single substrate is demonstrated using VO2 grown on lithographically patterned lines of Ti0.87O2 and NbWO6 nanosheets investigated by electron backscatter diffraction. Finally, the excellent suitability of these nanosheet-templated VO2 films for advanced lensless imaging of the metal-insulator transition using coherent soft X-rays is discussed.  
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  Language Wos 000505545800010 Publication Date 2019-10-31  
  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 19 Times cited 1 Open Access OpenAccess  
  Notes P.T.P.L. and K.H. contributed equally to this work. The authors thank Mark A. Smithers for performing high-resolution scanning electron microscopy and electron backscattering diffraction. The authors also thank Dr. Nicolas Jaouen for his contribution to the soft X-ray imaging experiments. This work is part of the DESCO research program of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). P.T.P.L. acknowledges the NWO/CW ECHO grant ECHO.15.CM2.043. N.G. acknowledges funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and the FLAG-ERA JTC 2017 project GRAPH-EYE. G.L. acknowledges financial support from the Flemish Research Fund (FWO) under project G.0365.15N. I.V. acknowledges support by the U.S. Department of Energy, Office of Science under Award Number 0000231415. Approved Most recent IF: 19; 2020 IF: 12.124  
  Call Number UA @ admin @ c:irua:165705 Serial (down) 6325  
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Author Hinterding, S.O.M.; Berends, A.C.; Kurttepeli, M.; Moret, M.-E.; Meeldijk, J.D.; Bals, S.; van der Stam, W.; de Donega, C.M. url  doi
openurl 
  Title Tailoring Cu+ for Ga3+ cation exchange in Cu2-xS and CuInS2 nanocrystals by controlling the Ga precursor chemistry Type A1 Journal article
  Year 2019 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 13 Issue 13 Pages 12880-12893  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Nanoscale cation exchange (CE) has resulted in colloidal nanomaterials that are unattainable by direct synthesis methods. Aliovalent CE is complex and synthetically challenging because the exchange of an unequal number of host and guest cations is required to maintain charge balance. An approach to control aliovalent CE reactions is the use of a single reactant to both supply the guest cation and extract the host cation. Here, we study the application of GaCl3-L complexes [L = trioctylphosphine (TOP), triphenylphosphite (TPP), diphenylphosphine (DPP)] as reactants in the exchange of Cu+ for Ga3+ in Cu2-xS nanocrystals. We find that noncomplexed GaCl3 etches the nanocrystals by S2- extraction, whereas GaCl3-TOP is unreactive. Successful exchange of Cu+ for Ga3+ is only possible when GaCl3 is complexed with either TPP or DPP. This is attributed to the pivotal role of the Cu2-xS-GaCl3-L activated complex that forms at the surface of the nanocrystal at the onset of the CE reaction, which must be such that simultaneous Ga3+ insertion and Cu+ extraction can occur. This requisite is only met if GaCl3 is bound to a phosphine ligand, with a moderate bond strength, to allow facile dissociation of the complex at the nanocrystal surface. The general validity of this mechanism is demonstrated by using GaCl3-DPP to convert CuInS2 into (Cu,Ga,In)S-2 nanocrystals, which increases the photoluminescence quantum yield 10 -fold, while blue -shifting the photoluminescence into the NIR biological window. This highlights the general applicability of the mechanistic insights provided by our work.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000500650000061 Publication Date 2019-10-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 27 Open Access OpenAccess  
  Notes ; S.O.M.H., W.v.d.S., A.C.B., 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 Nos. ECHO.712.012.0001 and ECHO.712.014.001. S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant No. 815128-REALNANO). S.O.M.H. is supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation Programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. DFT calculations were carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. This work was sponsored by NWO Physical Sciences for the use of supercomputer facilities. The authors thank Jessi van der Hoeven for EDS and TEM measurements. ; sygma Approved Most recent IF: 13.942  
  Call Number UA @ admin @ c:irua:165149 Serial (down) 6324  
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Author Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. pdf  doi
openurl 
  Title Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 Type A1 Journal article
  Year 2020 Publication Journal Of Magnetism And Magnetic Materials Abbreviated Journal J Magn Magn Mater  
  Volume 493 Issue 493 Pages 165668  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000486397800003 Publication Date 2019-08-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-8853 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.7 Times cited 1 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; Approved Most recent IF: 2.7; 2020 IF: 2.63  
  Call Number UA @ admin @ c:irua:162755 Serial (down) 6323  
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Author Xue, C.; He, A.; Milošević, M.V.; Silhanek, A., V; Zhou, Y.-H. url  doi
openurl 
  Title Open circuit voltage generated by dragging superconducting vortices with a dynamic pinning potential Type A1 Journal article
  Year 2019 Publication New journal of physics Abbreviated Journal New J Phys  
  Volume 21 Issue 11 Pages 113044  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We theoretically investigate, through Ginzburg?Landau simulations, the possibility to induce an open circuit voltage in absence of applied current, by dragging superconducting vortices with a dynamic pinning array as for instance that created by a nearby sliding vortex lattice or moving laser spots. Different dynamic regimes, such as synchronous vortex motion or dynamic vortex chains consisting of laggard vortices, can be observed by varying the velocity of the sliding pinning potential and the applied magnetic field. Additionally, due to the edge barrier, significantly different induced voltage is found depending on whether the vortices are dragged along the superconducting strip or perpendicular to the lateral edges. The output voltage in the proposed mesoscopic superconducting dynamo can be tuned by varying size, density and directions of the sliding pinning potential.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000498853700001 Publication Date 2019-11-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 6 Open Access  
  Notes Approved Most recent IF: 3.786  
  Call Number UA @ admin @ c:irua:165158 Serial (down) 6317  
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Author Wang, J.; Nguyen, M.D.; Gauquelin, N.; Verbeeck, J.; Do, M.T.; Koster, G.; Rijnders, G.; Houwman, E. url  doi
openurl 
  Title On the importance of the work function and electron carrier density of oxide electrodes for the functional properties of ferroelectric capacitors Type A1 Journal article
  Year 2020 Publication Physica Status Solidi-Rapid Research Letters Abbreviated Journal Phys Status Solidi-R  
  Volume 14 Issue 14 Pages 1900520  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract It is important to understand the effect of the interfaces between the oxide electrode layers and the ferroelectric layer on the polarization response for optimizing the device performance of all-oxide ferroelectric devices. Herein, the effects of the oxide La0.07Ba0.93SnO3 (LBSO) as an electrode material in an PbZr0.52Ti0.48O3 (PZT) ferroelectric capacitor are compared with those of the more commonly used SrRuO3 (SRO) electrode. SRO (top)/PZT/SRO (bottom), SRO/PZT/LBSO, and SRO/PZT/2 nm SRO/LBSO devices are fabricated. Only marginal differences in crystalline properties, determined by X-ray diffraction and scanning transmission electron microscopy, are found. High-quality polarization loops are obtained, but with a much larger coercive field for the SRO/PZT/LBSO device. In contrast to the SRO/PZT/SRO device, the polarization decreases strongly with increasing field cycling. This fatigue problem can be remedied by inserting a 2 nm SRO layer between PZT and LBSO. It is argued that strongly increased charge injection into the PZT occurs at the bottom interface, because of the low PZT/LBSO interfacial barrier and the much lower carrier density in LBSO, as compared with that in SRO, causing a low dielectric constant, depleted layer in LBSO. The charge injection creates a trapped space charge in the PZT, causing the difference in fatigue behavior.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000506195600001 Publication Date 2019-12-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6254 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.8 Times cited 6 Open Access OpenAccess  
  Notes ; This work was supported by Nederlandse Organisatie voor Wetenschappelijk Onderzoek through grant no.13HTSM01. ; Approved Most recent IF: 2.8; 2020 IF: 3.032  
  Call Number UA @ admin @ c:irua:165681 Serial (down) 6316  
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Author Anđelković, M. url  openurl
  Title O(N) numerical methods for investigating graphene heterostructures and moiré patterns Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 207 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  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 Most recent IF: NA  
  Call Number UA @ admin @ c:irua:165205 Serial (down) 6315  
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Author Khalili, M.; Daniels, L.; Lin, A.; Krebs, F.C.; Snook, A.E.; Bekeschus, S.; Bownel, W.B.; Miller, V. pdf  url
doi  openurl
  Title Non-thermal plasma-induced immunogenic cell death in cancer Type A1 Journal article
  Year 2019 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 52 Issue 42 Pages 423001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Recent advances in biomedical research in cancer immunotherapy have identified the use of an oxidative stress-based approach to treat cancers, which works by inducing immunogenic cell death (ICD) in cancer cells. Since the anti-cancer effects of non-thermal plasma (NTP) are largely attributed to the reactive oxygen and nitrogen species that are delivered to and generated inside the target cancer cells, it is reasonable to postulate that NTP would be an effective modality for ICD induction. NTP treatment of tumors has been shown to destroy cancer cells rapidly and, under specific treatment regimens, this leads to systemic tumorspecific immunity. The translational benefit of NTP for treatment of cancer relies on its ability to enhance the interactions between NTP-exposed minor cells and local immune cells which initiates subsequent protective immune responses. This review discusses results from recent investigations of NTP application to induce ICD in cancer cells. With further optimization of clinical devices and treatment protocols, NTP can become an essential part of the therapeutic armament against cancer.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000479103100001 Publication Date 2019-07-13  
  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 6 Open Access  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ admin @ c:irua:161774 Serial (down) 6313  
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Author Du, K.; Zhang, M.; Dai, C.; Zhou, Z.N.; Xie, Y.W.; Ren, Z.H.; Tian, H.; Chen, L.Q.; Van Tendeloo, G.; Zhang, Z. url  doi
openurl 
  Title Manipulating topological transformations of polar structures through real-time observation of the dynamic polarization evolution Type A1 Journal article
  Year 2019 Publication Nature communications Abbreviated Journal Nat Commun  
  Volume 10 Issue 10 Pages 4864  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Topological structures based on controllable ferroelectric or ferromagnetic domain configurations offer the opportunity to develop microelectronic devices such as high-density memories. Despite the increasing experimental and theoretical insights into various domain structures (such as polar spirals, polar wave, polar vortex) over the past decade, manipulating the topological transformations of polar structures and comprehensively understanding its underlying mechanism remains lacking. By conducting an in-situ non-contact bias technique, here we systematically investigate the real-time topological transformations of polar structures in PbTiO3/SrTiO3 multilayers at an atomic level. The procedure of vortex pair splitting and the transformation from polar vortex to polar wave and out-of-plane polarization are observed step by step. Furthermore, the redistribution of charge in various topological structures has been demonstrated under an external bias. This provides new insights for the symbiosis of polar and charge and offers an opportunity for a new generation of microelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000492835100002 Publication Date 2019-10-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited Open Access  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:164681 Serial (down) 6307  
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Author Morozov, V.A.; Posokhova, S.M.; Deyneko, D., V; Savina, A.A.; Morozov, A., V; Tyablikov, O.A.; Redkin, B.S.; Spassky, D.A.; Hadermann, J.; Lazoryak, B., I doi  openurl
  Title Influence of annealing conditions on the structure and luminescence properties of KGd1-xEux(MoO4)2(0\leq x\leq1) Type A1 Journal article
  Year 2019 Publication CrystEngComm Abbreviated Journal Crystengcomm  
  Volume 21 Issue 42 Pages 6460-6471  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract This study describes the influence of annealing temperature on the structure and luminescence properties of KGd1-xEux(MoO4)(2) (0 <= x <= 1). Compounds with the general formula (A ', A '')(n)[(W, Mo)O-4](m) are investigated as luminescent materials for photonic applications such as phosphor-converted LEDs (light-emitting diodes). Herein, the KGd0.8Eu0.2(MoO4)(2) light-rose crystal was grown by the Czochralski technique. Moreover, three polymorphs of KGd1-xEux(MoO4)(2) were present in the 923-1223 K range of annealing temperatures under ambient pressure: a triclinic alpha-phase, a disproportionately modulated monoclinic beta-phase and an orthorhombic gamma-phase with a KY(MoO4)(2)-type structure. The different behaviors of KGd(MoO4)(2) and KEu(MoO4)(2) were revealed by DSC studies. The number and the character of phase transitions for KGd1-xEux(MoO4)(2) depended on the elemental composition. The formation of a continuous range of solid solutions with the triclinic alpha-KEu(MoO4)(2)-type structure and ordering of K+ and Eu3+/Gd3+ cations were observed only for alpha-KGd1-xEux(MoO4)(2) (0 <= x <= 1) prepared at 923 K. The structures of gamma-KGd1-xEux(MoO4)(2) (x = 0 and 0.2) were studied using electron diffraction and refined using the powder X-ray diffraction data. The luminescence properties of KGd1-xEux(MoO4)(2) prepared at different annealing temperatures were studied and related to their different structures. The maxima of the D-5(0) -> F-7(2) integral emission intensities were found under excitation at lambda(ex) = 300 nm and lambda(ex) = 395 nm for triclinic scheelite-type alpha-KGd0.6Eu0.4(MoO4)(2) and monoclinic scheelite-type beta-KGd0.4Eu0.6(MoO4)(2) prepared at 1173 K, respectively. The latter shows the brightest red light emission among the KGd1-xEux(MoO4)(2) phosphors. The maximum and integral emission intensity of beta-KGd0.4Eu0.6(MoO4)(2) in the D-5(0) -> F-7(2) transition region is similar to 20% higher than that of the commercially used red phosphor Gd2O2S:Eu3+. Thus, beta-KGd0.4Eu0.6(MoO4)(2) is very attractive for application as a near-UV convertible red-emitting phosphor for LEDs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000493072200015 Publication Date 2019-09-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1466-8033 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.474 Times cited Open Access  
  Notes Approved Most recent IF: 3.474  
  Call Number UA @ admin @ c:irua:164603 Serial (down) 6304  
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Author Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. url  doi
openurl 
  Title How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 35 Pages 19327-19341  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000486175400045 Publication Date 2019-08-21  
  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 1 Open Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:162782 Serial (down) 6303  
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Author Spreitzer, M.; Klement, D.; Egoavil, R.; Verbeeck, J.; Kovac, J.; Zaloznik, A.; Koster, G.; Van Tendeloo, G.; Suvorov, D.; Rijnders, G. url  doi
openurl 
  Title Growth mechanism of epitaxial SrTiO3 on a (1 x 2) + (2 x 1) reconstructed Sr(1/2 ML)/Si(001) surface Type A1 Journal article
  Year 2020 Publication Journal Of Materials Chemistry C Abbreviated Journal J Mater Chem C  
  Volume 8 Issue 2 Pages 518-527  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Sub-monolayer control over the growth at silicon-oxide interfaces is a prerequisite for epitaxial integration of complex oxides with the Si platform, enriching it with a variety of functionalities. However, the control over this integration is hindered by the intense reaction of the constituents. The most suitable buffer material for Si passivation is metallic strontium. When it is overgrown with a layer of SrTiO3 (STO) it can serve as a pseudo-substrate for the integration with functional oxides. In our study we determined a mechanism for epitaxial integration of STO with a (1 x 2) + (2 x 1) reconstructed Sr(1/2 ML)/Si(001) surface using all-pulsed laser deposition (PLD) technology. A detailed analysis of the initial deposition parameters was performed, which enabled us to develop a complete protocol for integration, taking into account the peculiarities of the PLD growth, STO critical thickness, and process thermal budget, in order to kinetically trap the reaction between STO and Si and thus to minimize the thickness of the interface layer. The as-prepared oxide layer exhibits STO(001)8Si(001) out-of-plane and STO[110]8Si[100] in-plane orientation and together with recent advances in large-scale PLD tools these results represent a new technological solution for the implementation of oxide electronics on demand.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000506852400036 Publication Date 2019-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.4 Times cited 12 Open Access OpenAccess  
  Notes ; The research was financially supported by the Slovenian Research Agency (Project No. P2-0091, J2-9237) and Ministry of Education, Science and Sport of the Republic of Slovenia (SIOX projects). This work was also funded by the European Union Council under the 7th Framework Program grant no. NMP3-LA-2010-246102 IFOX. J. V. and G. V. T. acknowledge funding from the Fund for Scientific Research Flanders under project no. G.0044.13N. ; Approved Most recent IF: 6.4; 2020 IF: 5.256  
  Call Number UA @ admin @ c:irua:165672 Serial (down) 6298  
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Author Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E. pdf  url
doi  openurl
  Title Defect-directed growth of symmetrically branched metal nanocrystals Type A1 Journal article
  Year 2020 Publication Angewandte Chemie-International Edition Abbreviated Journal Angew Chem Int Edit  
  Volume 59 Issue 59 Pages 943-950  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near-field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single-crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000498760200001 Publication Date 2019-11-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 16.6 Times cited 23 Open Access OpenAccess  
  Notes ; The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi), Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Structure Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E.B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding to S.E.S. from the U.S. National Science Foundation (award numbers: 1602476 and 1904499) and Research Corporation for Scientific Advancement (2017 Frontiers in Research Excellence and Discovery Award) as well as to S.B. from the European Union's Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO). ; sygma Approved Most recent IF: 16.6; 2020 IF: 11.994  
  Call Number UA @ admin @ c:irua:165124 Serial (down) 6293  
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Author Zarenia, M.; Conti, S.; Peeters, F.M.; Neilson, D. pdf  doi
openurl 
  Title Coulomb drag in strongly coupled quantum wells : temperature dependence of the many-body correlations Type A1 Journal article
  Year 2019 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 115 Issue 20 Pages 202105  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the effect of the temperature dependence of many-body correlations on hole-hole Coulomb drag in strongly coupled GaAs/GaAlAs double quantum wells. For arbitrary temperatures, we obtained the correlations using the classical-map hypernetted-chain approach. We compare the temperature dependence of the resulting drag resistivities rho D(T) at different densities with rho D(T) calculated assuming correlations fixed at zero temperature. Comparing the results with those when correlations are completely neglected, we confirm that correlations significantly increase the drag. We find that the drag becomes sensitive to the temperature dependence of T greater than or similar to 2TF, twice the Fermi temperature. Our results show excellent agreement with available experimental data. Published under license by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000498619400007 Publication Date 2019-11-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 2 Open Access  
  Notes Approved Most recent IF: 3.411  
  Call Number UA @ admin @ c:irua:165135 Serial (down) 6291  
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Author Wang, Z.; Wang, Y.B.; Yin, J.; Tovari, E.; Yang, Y.; Lin, L.; Holwill, M.; Birkbeck, J.; Perello, D.J.; Xu, S.; Zultak, J.; Gorbachev, R.V.; Kretinin, A.V.; Taniguchi, T.; Watanabe, K.; Morozov, S.V.; Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M.; Mishchenko, A.; Geim, A.K.; Novoselov, K.S.; Fal'ko, V.I.; Knothe, A.; Woods, C.R. url  doi
openurl 
  Title Composite super-moiré lattices in double-aligned graphene heterostructures = Composite super-moire lattices in double-aligned graphene heterostructures Type A1 Journal article
  Year 2019 Publication Science Advances Abbreviated Journal  
  Volume 5 Issue 12 Pages eaay8897  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract When two-dimensional (2D) atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals may influence each other's properties. Of particular interest is when the two crystals closely match and a moire pattern forms, resulting in modified electronic and excitonic spectra, crystal reconstruction, and more. Thus, moire patterns are a viable tool for controlling the properties of 2D materials. However, the difference in periodicity of the two crystals limits the reconstruction and, thus, is a barrier to the low-energy regime. Here, we present a route to spectrum reconstruction at all energies. By using graphene which is aligned to two hexagonal boron nitride layers, one can make electrons scatter in the differential moire pattern which results in spectral changes at arbitrarily low energies. Further, we demonstrate that the strength of this potential relies crucially on the atomic reconstruction of graphene within the differential moire super cell.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000505069600089 Publication Date 2019-12-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2375-2548 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 71 Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:165754 Serial (down) 6289  
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Author Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F. pdf  url
doi  openurl
  Title A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet Type A1 Journal article
  Year 2020 Publication Carbon Abbreviated Journal Carbon  
  Volume 157 Issue 157 Pages 371-384  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000502548500044 Publication Date 2019-10-22  
  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 10.9 Times cited 49 Open Access  
  Notes ; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ; Approved Most recent IF: 10.9; 2020 IF: 6.337  
  Call Number UA @ admin @ c:irua:165024 Serial (down) 6283  
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Author Van Dael, M.; Lizin, S.; Swinnen, G.; Van Passel, S. pdf  url
doi  openurl
  Title Young people's acceptance of bioenergy and the influence of attitude strength on information provision Type A1 Journal article
  Year 2017 Publication Renewable Energy Abbreviated Journal Renew Energ  
  Volume 107 Issue Pages 417-430  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract This study investigated the effects of using a standardized PowerPoint lecture to provide young people with nuanced information about bioenergy. The studys aim was to understand the relationship between knowledge and participants perception of bioenergy, and the relationship of the latter to participants attitude strength and intention to use and learn about bioenergy. Data were collected from 715 participants using a survey instrument that contained mainly Likert-scale questions. Data were then processed using partial least squares structural equation modelling. Results show that providing such information increases knowledge about bioenergy, but does relatively little to create a more positive perception of bioenergy. In turn, having a more positive view about bioenergy would lead to a higher intention to use bioenergy. Attitude strength was found to mediate the previous relationship and decreases the strength of the relationship between perception and intention to use. Results also show that the lecture weakly contributed to building attitude strength, rendering opinion change less likely in the future. We conclude that listening to a lecture on bioenergy slightly improves peoples perception of bioenergy, makes it more likely that people maintain such a disposition, and translates into a slightly higher intention to use bioenergy.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000396946900036 Publication Date 2017-02-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0960-1481 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles  
  Impact Factor 4.357 Times cited 10 Open Access  
  Notes ; This work was supported by the Research Foundation Flanders (FWO; grant number 12G5415N). The authors gratefully acknowledge Sara Leroi-Werelds (Hasselt University) for her valuable comments. ; Approved Most recent IF: 4.357  
  Call Number UA @ admin @ c:irua:140683 Serial (down) 6280  
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Author Danthurebandara, M.; Van Passel, S.; Machiels, L.; Van Acker, K. doi  openurl
  Title Valorization of thermal treatment residues in enhanced landfill mining : environmental and economic evaluation Type A1 Journal article
  Year 2015 Publication Journal Of Cleaner Production Abbreviated Journal J Clean Prod  
  Volume 99 Issue Pages 275-285  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract Enhanced Landfill Mining is an innovative concept which allows the recovery of land, re-introduction of materials to the material cycles and recovery of energy from a considerably large stock of resources held in landfills. Plasma gasification is a viable candidate for combined energy and material valorization in the framework of Enhanced landfill Mining. Besides energy production, plasma gasification also delivers an environmentally stable vitrified residue called plasmastone, which can be converted into building materials. This paper presents an environmental and economic evaluation of the valorization of thermal treatment residues (plasmastone) in the context of Enhanced Landfill Mining. The most common valorization route, that is, the treatment of plasmastone via production of aggregates, is compared with two other possible, higher added value applications, which are inorganic polymer production and blended cement production. The evaluation is based on life cycle assessment and life cycle costing. The study suggests that the environmental and economic performances of the valorization routes depend mainly on the quality and quantity of the final products produced from a certain amount of plasmastone. The materials with the greatest contribution to potential global warming and to the net present value of the valorization scenarios are the process input materials of sodium silicate, sodium hydroxide and cement. The study concludes that the plasmastone valorization via inorganic polymer production yields higher environmental benefits, while the blended cement production provides higher economic profits. Plasmastone valorization via aggregates production does not yield economic or environmental benefits. Given the trade-off between environmental and economic performances, we conclude that the decisions regarding the selection of appropriate valorization routes should be made cautiously to obtain optimal environmental benefits and economic profits. (C) 2015 Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000356195000023 Publication Date 2015-03-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0959-6526 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.715 Times cited 17 Open Access  
  Notes ; The authors would like to acknowledge the funding of this study by the IWT-O&O ELFM project 'Closing the Circle & Enhanced Landfill Mining as part of the Transition to Sustainable Materials Management' and the valuable discussions with Group Machiels (Belgium). ; Approved Most recent IF: 5.715; 2015 IF: 3.844  
  Call Number UA @ admin @ c:irua:127533 Serial (down) 6276  
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Author Hosseininia, G.; Rafiaani Khachak, P.; Nooripoor, M.; Van Passel, S.; Azadi, H. doi  openurl
  Title Understanding communicational behavior among rangelands' stakeholders : application of social network analysis Type A1 Journal article
  Year 2016 Publication Journal Of Environmental Planning And Management Abbreviated Journal J Environ Plann Man  
  Volume 59 Issue 2 Pages 320-341  
  Keywords A1 Journal article; Economics; Engineering Management (ENM)  
  Abstract Understanding communicational behavior of rangelands stakeholders is fundamental for effective development of rangeland management plans. This study aimed to understand differences between stakeholders relations among various actors involved in rangeland management using social network analysis (SNA). A survey was conducted on 334 stakeholders (89 extension agents, 110 researchers and 135 executive agents) in the Tehran province, Iran. Results showed that all the three groups of stakeholders are interested in making contact mainly within their own group. Furthermore, while the executive agents have shared the strongest technical and friendship relations with the two other groups, the extension agents established the strongest administrative interactions. The researchers, however, made a poor link especially with the extension agents. The study concluded that SNA could be an efficient tool to assess communicational behavior in rangeland management.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000366383400008 Publication Date 2015-03-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0964-0568 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.56 Times cited 1 Open Access  
  Notes ; ; Approved Most recent IF: 1.56  
  Call Number UA @ admin @ c:irua:136755 Serial (down) 6274  
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Author Thomassen, G.; Van Dael, M.; Van Passel, S. pdf  url
doi  openurl
  Title The potential of microalgae biorefineries in Belgium and India : an environmental techno-economic assessment Type A1 Journal article
  Year 2018 Publication Bioresource Technology Abbreviated Journal Bioresource Technol  
  Volume 267 Issue 267 Pages 271-280  
  Keywords A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract This study performs an environmental techno-economic assessment (ETEA) for multiple microalgae biorefinery concepts at different locations, those being Belgium and India. The ETEA methodology, which integrates aspects of the TEA and LCA methodologies and provides a clear framework for an integrated assessment model, has been proposed and discussed. The scenario in India has a higher profitability with a NPV of (sic)40 million over a period of 10 years, while the environmental impact in Belgium is lower. The inclusion of a medium recycling step provides the best scenario from both perspectives. The crucial parameters for feasibility are the beta-caroteneprice and content, the upstream environmental impact of electricity and the maximum biomass concentration during cultivation. The identification of these parameters by the ETEA guides future technology developments and shortens the time-to-market for microalgal-based biorefineries.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441876100034 Publication Date 2018-07-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0960-8524 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles  
  Impact Factor 5.651 Times cited 8 Open Access  
  Notes ; ; Approved Most recent IF: 5.651  
  Call Number UA @ admin @ c:irua:153599 Serial (down) 6270  
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