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Author Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C.
  Title Atomistic simulations of graphite etching at realistic time scales Type A1 Journal article
  Year 2017 Publication Chemical science Abbreviated Journal Chem Sci
  Volume 8 Issue 10 Pages 7160-7168
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale

limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000411730500055 Publication Date 2017-08-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.668 Times cited 3 Open Access OpenAccess
  Notes DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. Approved Most recent IF: 8.668
  Call Number PLASMANT @ plasmant @c:irua:145519 Serial 4707
Permanent link to this record
 

 
Author Parrilla, M.; Joosten, F.; De Wael, K.
  Title Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution Type A1 Journal article
  Year 2021 Publication Sensors And Actuators B-Chemical Abbreviated Journal Sensor Actuat B-Chem
  Volume 348 Issue Pages 130659
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
  Abstract (up) Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs.
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  Language Wos 000701915600005 Publication Date 2021-08-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.401 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 5.401
  Call Number UA @ admin @ c:irua:181307 Serial 7912
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Author Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R.
  Title Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes Type A1 Journal article
  Year 2021 Publication Frontiers In Chemistry Abbreviated Journal Front Chem
  Volume 9 Issue Pages 641147
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed.
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  Language Wos 000634708900001 Publication Date 2021-03-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2296-2646 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.994 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.994
  Call Number UA @ admin @ c:irua:177704 Serial 7861
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Author Legrand, S.; Ricciardi, P.; Nodari, L.; Janssens, K.
  Title Non-invasive analysis of a 15th century illuminated manuscript fragment: point-based vs imaging spectroscopy Type A1 Journal article
  Year 2018 Publication Microchemical journal Abbreviated Journal Microchem J
  Volume 138 Issue 138 Pages 162-172
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) Illuminated manuscript fragments are some of the best preserved objects of Western cultural heritage. Therefore, scholars are limited to non-invasive – often point-based – methods, to answer questions on material usage, technique, origin and previous treatments. These powerful methods yield specific information; however, the information is limited to the number of points analyzed. Imaging spectroscopies such as MA-XRF and MA-rFTIR combine specificity with the power of imaging, resulting in distribution images that are interpretable by non-spectroscopists and the public at large. In this paper the possible added value of using imaging spectroscopy is discussed. Do these methods yield the same results as an extensive point-based spectroscopic campaign and can they bring novel information? As a case study, a 15th century illuminated manuscript fragment is employed in order to explore the differences between these approaches and present an inventory of their advantages and limitations. (C) 2018 Elsevier B.V. All rights reserved.
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  Language Wos 000428103000019 Publication Date 2018-01-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0026-265x; 0026-265x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.034 Times cited 12 Open Access
  Notes ; The authors wish to thank Dr. Stella Panayotova, Keeper of Manuscripts and Printed Books at the Fitzwilliam Museum, for allowing technical analysis of the manuscript fragment, and Dr. Suzanne Reynolds, Assistant Keeper of Manuscripts and Printed Books, for crucial help in identifying the text on the reverse of the fragment and its significance. We also wish to thank Prof. Andrew Beeby and Dr. Catherine Nicholson for their complementary Raman analyses. The warm hospitality of the Hamilton Kerr Institute is also gratefully acknowledged. The Esmee Fairbairn Collections Fund and Cambridge University's Returning Carers Scheme provided funding for part of this research. SL and KJ acknowledge support from project METOX (contract BR/165/A6/MetOx), BELSPO, Brussels. ; Approved Most recent IF: 3.034
  Call Number UA @ admin @ c:irua:151563 Serial 5749
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Author Trashin, S.; De Jong, M.; Meynen, V.; Dewilde, S.; De Wael, K.
  Title Attaching redox proteins onto electrode surfaces by bis-silane Type A1 Journal article
  Year 2016 Publication ChemElectroChem Abbreviated Journal Chemelectrochem
  Volume 3 Issue 7 Pages 1035-1038
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) Immobilization of redox proteins on electrode surfaces is of special interest for mechanistic studies and applications because of a well-controlled redox state of protein molecules by a polarized electrode and fast electron transfer kinetics, free from diffusion limitation. Here, bis-organosilane (1,2-bis(trimethoxysilyl)ethane) was applied as a fresh solution in a pH 7 phosphate buffer without use of any organic solvent, sol-gel or mesoporous bulk matrix. A short aging period of 30 minutes before deposition on the electrodes was optimal for the immobilization of proteins. Three redox proteins (cytochrome c, neuroglobin and GLB-12) were confined to the gold surface of electrodes with high coverages and stability, indicating that the suggested technique is simple, efficient and generic in nature.
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  Language Wos 000380043500001 Publication Date 2016-03-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.136 Times cited 4 Open Access
  Notes ; The authors thank the Fund for Scientific Research-Flanders (FWO) (Grant G.0687.13) and the GOA-BOF UA 2013-2016 (project ID 28312) for funding. ; Approved Most recent IF: 4.136
  Call Number UA @ admin @ c:irua:132628 Serial 5485
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Author Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C.
  Title DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 125 Issue 34 Pages 18673-18683
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts.
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  Language Wos 000693413400013 Publication Date 2021-08-22
  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 OpenAccess
  Notes Approved Most recent IF: 4.536
  Call Number UA @ admin @ c:irua:181538 Serial 7805
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Author Bugani, S.; Modugno, F.; Lucejko, J.J.; Giachi, G.; Cagno, S.; Cloetens, P.; Janssens, K.; Morselli, L.
  Title Study on the impregnation of archaeological waterlogged wood with consolidation treatments using synchrotron radiation microtomography Type A1 Journal article
  Year 2009 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 395 Issue 7 Pages 1977-1985
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) In favourable conditions of low temperature and low oxygen concentration, archaeological waterlogged wooden artefacts, such as shipwrecks, can survive with a good state of preservation. Nevertheless, anaerobic bacteria can considerably degrade waterlogged wooden objects with a significant loss in polysaccharidic components. Due to these decay processes, wood porosity and water content increase under ageing. In such conditions, the conservation treatments of archaeological wooden artefacts often involve the replacement of water with substances which fill the cavities and help to prevent collapse and stress during drying. The treatments are very often expensive and technically difficult, and their effectiveness very much depends on the chemical and physical characteristics of the substances used for impregnation. Also important are the degree of cavity-filling, penetration depth and distribution in the structure of the wood. In this study, the distribution in wood cavities of some mixtures based on polyethylene glycols and colophony, used for the conservation of waterlogged archaeological wood, was investigated using synchrotron radiation X-ray computed microtomography (SR-A mu CT). This non-destructive imaging technique was useful for the study of the degraded waterlogged wood and enabled us to visualise the morphology of the wood and the distribution of the materials used in the wood treatments. The study has shown how deposition is strictly related to the dimension of the wooden cavities. The work is currently proceeding with the comparison of synchrotron observations with the data of the solutions viscosity and with those of the properties imparted to the wood by the treatments.
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  Language Wos 000272017000005 Publication Date 2009-09-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 30 Open Access
  Notes Approved Most recent IF: 3.431; 2009 IF: 3.480
  Call Number UA @ admin @ c:irua:94493 Serial 5853
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Author Nikolaev, A.V.; Lamoen, D.; Partoens, B.
  Title Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions Type A1 Journal article
  Year 2016 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
  Volume 145 Issue 145 Pages 014101
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract (up) In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
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  Language Wos 000379584700003 Publication Date 2016-07-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.965 Times cited 11 Open Access
  Notes A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. Approved Most recent IF: 2.965
  Call Number c:irua:134290 Serial 4099
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Author De Schouwer, F.; Claes, L.; Claes, N.; Bals, S.; Degrève, J.; De Vos, D.E.
  Title Pd-catalyzed decarboxylation of glutamic acid and pyroglutamic acid to bio-based 2-pyrrolidone Type A1 Journal article
  Year 2015 Publication Green chemistry : cutting-edge research for a greener sustainable future Abbreviated Journal Green Chem
  Volume 17 Issue 17 Pages 2263-2270
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) In order to recycle nitrogen from nitrogen-rich waste streams, particularly protein waste, we studied the decarboxylation of pyroglutamic acid and glutamic acid in a one-pot reaction to bio-based 2-pyrrolidone. After the screening of a wide range of supported Pd and Pt catalysts, 5 wt% Pd/Al2O3 displayed the highest yield (70%) and selectivity (81%) for the decarboxylation of pyroglutamic acid in water at 250 °C and under an inert atmosphere. Side products originate from consecutive reactions of 2-pyrrolidone; different reaction pathways are proposed to explain the presence of degradation products like propionic acid, γ-hydroxybutyric acid, γ-butyrolactone and methylamine. An extensive study of the reaction parameters was performed to check their influence on selectivity and conversion. This heterogeneous catalytic system was successfully extended to the conversion of glutamic acid.
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  Publisher Place of Publication London Editor
  Language Wos 000352724200027 Publication Date 2015-02-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9262;1463-9270; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.125 Times cited 47 Open Access OpenAccess
  Notes 335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 9.125; 2015 IF: 8.020
  Call Number c:irua:125378 Serial 2564
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Author Kirsanova, M.A.; De Sloovere, D.; Karakulina, O.M.; Hadermann, J.; Van Bael, M.K.; Hardy, A.; Abakumov, A.M.
  Title Toward unlocking the Mn3+/Mn2+ redox pair in alluaudite-type Na2+2zMn2-z(SO4)3-x(SeO4)x cathodes for sodium-ion batteries Type A1 Journal article
  Year 2019 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 277 Issue 277 Pages 804-810
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) In polyanion cathodes, the inductive effect alters the potential of a M(n+1)+/Mn+ redox couple (M – transition metal) according to the electronegativity of the X cation in the polyanion groups (XO4m+). To manipulate the operating potential, we synthesized a series of mixed sulfate-selenate alluaudites, with structure formulas Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) and Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57). Their crystal structure was determined from powder X-ray diffraction data, revealing that the Mn-based alluaudites form solid solutions with the same crystal structure for x = 0.75; 1.125 and 1.5. Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57) is isostructural to the Mn-based alluaudites. Although the Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) compound with the highest selenium content demonstrates a reversible discharge capacity of 60 mAh g(-1), only a small part of this electrochemical activity can be ascribed to the Mn3+/Mn2+ redox couple. The redox potential of the Mn3+/Mn2+ pair in Na2+2zMn2-z(SO4)(3-)x(SeO4)(x) decreases with increasing values of x, in agreement with the lower electronegativity of Se compared to that of S.
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  Language Wos 000481726300103 Publication Date 2019-07-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record
  Impact Factor 2.299 Times cited Open Access
  Notes ; The authors thank the Russian Foundation for Basic Research for financial support (grant 17-03-00370), in addition to Research Foundation-Flanders (project No G040116). ; Approved Most recent IF: 2.299
  Call Number UA @ admin @ c:irua:162852 Serial 5401
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Author Verbruggen, S.W.; Tytgat, T.; Van Passel, S.; Martens, J.A.; Lenaerts, S.
  Title Cost-effectiveness analysis to assess commercial TiO2 photocatalysts for acetaldehyde degradation in air Type A1 Journal article
  Year 2014 Publication Chemicke zvesti Abbreviated Journal Chem Pap
  Volume 68 Issue 9 Pages 1273-1278
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract (up) In the commercialisation of photocatalytic air purifiers, the performance as well as the cost of the catalytic material plays an important role. Where most comparative studies only regard the photocatalytic activity as a decisive parameter, in this study both activity and cost are taken into account. Using a cost-effectiveness analysis, six different commercially available TiO2-based catalysts are evaluated in terms of their activities in photocatalytic degradation of acetaldehyde as a model reaction for indoor air purification.
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  Language Wos 000336443400015 Publication Date 2014-02-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0366-6352 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.258 Times cited 10 Open Access
  Notes ; S. W. V. wishes to thank the Research Foundation Flanders (FWO) for the financial support received. The authors are grateful to the University of Antwerp for supporting and funding this research. Evonik is sincerely thanked for providing catalyst samples for our experiments free of charge. All companies are thanked for providing specific pricing data. ; Approved Most recent IF: 1.258; 2014 IF: 1.468
  Call Number UA @ admin @ c:irua:117297 Serial 6174
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Author Verbruggen, S.W.; Ribbens, S.; Tytgat, T.; Hauchecorne, B.; Smits, M.; Meynen, V.; Cool, P.; Martens, J.A.; Lenaerts, S.
  Title The benefit of glass bead supports for efficient gas phase photocatalysis : case study of a commercial and a synthesised photocatalyst Type A1 Journal article
  Year 2011 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
  Volume 174 Issue 1 Pages 318-325
  Keywords A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)
  Abstract (up) In the field of photocatalytic air purification, the immobilisation of catalyst particles on support surfaces without loss of photon efficiency is an important challenge. Therefore, an immobilisation method involving a one-step suspension coating of pre-synthesised photocatalysts on glass beads was applied. The various benefits are exemplified in the gas phase photodegradation of ethylene. Coating of glass beads is easy, fast, cheap and offers a more efficient alternative to bulk catalyst pellets. Furthermore, this coating procedure allows to use porous, pre-synthesised catalysts to their full potential, as the surface area and morphology of the initial powder is barely altered after coating, in strong contrast to pelletising. With this technique it became possible to study the gas phase photocatalytic activity of commercial titanium dioxide, trititanate nanotubes and mixed phase anatase/trititanate nanotubes in a packed bed reactor towards the degradation of ethylene without changing the catalyst properties. Coating of glass beads with the photocatalyst revealed the superior activity of the as-prepared nanotubes, compared to TiO2 Aerolyst® 7710 in gaseous phase.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000296950300041 Publication Date 2011-09-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.216 Times cited 39 Open Access
  Notes ; The author wishes to acknowledge the Research Foundation of Flanders (FWO) for the financial support. Evonik is greatly thanked for supplying the TiO<INF>2</ INF> Aerolyst (R) 7710 pellets. ; Approved Most recent IF: 6.216; 2011 IF: 3.461
  Call Number UA @ admin @ c:irua:93364 Serial 5929
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Author Tarakina, N.V.; Nikulina, E.A.; Hadermann, J.; Kellerman, D.G.; Tyutunnik, A.P.; Berger, I.F.; Zubkov, V.G.; Van Tendeloo, G.
  Title Crystal structure and magnetic properties of complex oxides Mg4-xNixO9, 0\leq x\leq4 Type A1 Journal article
  Year 2007 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 180 Issue 11 Pages 3180-3187
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) In the Mg4−xNixNb2O9 (0x4) system two ranges of solid solution have been found. One of the solid solutions has a corundum-related structure type (space group ); the second one adopts the II-Ni4Nb2O9 structure type (space group Pbcn). The unit cell constants and atomic positions have been determined and refined using neutron powder diffraction data. Electron diffraction and high-resolution transmission electron microscopy (HRTEM) from MgNi3Nb2O9 crystals identify the presence of planar defects and the intergrowth of several (structurally related) phases. The magnetic susceptibility of Mg3NiNb2O9, measured in the temperature range T=2300 K, shows no indications of magnetic ordering at low temperatures, while for MgNi3Nb2O9 there is a magnetic ordering at temperatures below 45.5 K.
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  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000260636200025 Publication Date 2007-09-15
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.299 Times cited 3 Open Access
  Notes Belgium Science Policy Approved Most recent IF: 2.299; 2007 IF: 2.149
  Call Number UA @ lucian @ c:irua:72944 Serial 559
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Author Vanmeert, F.; de Nolf, W.; De Meyer, S.; Dik, J.; Janssens, K.
  Title Macroscopic X-ray powder diffraction scanning, a new method for highly selective chemical imaging of works of art : instrument optimization Type A1 Journal article
  Year 2018 Publication Analytical chemistry Abbreviated Journal Anal Chem
  Volume 90 Issue 11 Pages 6436-6444
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) In the past decade macroscopic X-ray fluorescence imaging (MA-XRF) has become established as a method for the noninvasive investigation of flat painted surfaces, yielding large scale elemental maps. MA-XRF is limited by a lack of specificity, only allowing for indirect pigment identification based on the simultaneous presence of chemical elements. The high specificity of X-ray powder diffraction (XRPD) mapping is already being exploited at synchrotron facilities for investigations at the (sub)microscopic scale, but the technique has not yet been employed using lab sources. In this paper we present the development of a novel MA-XRPD/XRF instrument based on a laboratory X-ray source. Several combinations of X-ray sources and area detectors are evaluated in terms of their spatial and angular resolution and their sensitivity. The highly specific imaging capability of the combined MA-XRPD/XRF instrument is demonstrated on a 15th/16th century illuminated manuscript directly revealing the distribution of a large number of inorganic pigments, including the uncommon yellow pigment massicot (o-PbO). The case study illustrates the wealth of new mapping information that can be obtained in a noninvasive manner using the laboratory MA-XRPD/XRF instrument.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000434893200019 Publication Date 2018-04-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.32 Times cited 11 Open Access
  Notes ; The authors thank the persons involved at Incoatec GmbH, imXPAD SAS and Dectris Ltd. for loaning us some of their products over the past years. We acknowledge financial support from BELSPO (Brussels) S2-ART, the NWO (The Hague) Science4Arts “ReVisRembrandt” Project and GOA Project Solarpaint (University of Antwerp Research Council). Photo Copyright Geert Van der Snickt, 2008 for the photograph of the illuminated manuscript in the TOC graphic. ; Approved Most recent IF: 6.32
  Call Number UA @ admin @ c:irua:151993 Serial 5701
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Author Hamidi-Asl, E.; Daems, D.; De Wael, K.; Van Camp, G.; Nagels, L.J.
  Title Concentration related response potentiometric titrations to study the interaction of small molecules with large biomolecules Type A1 Journal article
  Year 2014 Publication Analytical chemistry Abbreviated Journal Anal Chem
  Volume 86 Issue 24 Pages 12243-12249
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) In the present article, the utility of a special potentiometric titration approach for recognition and calculation of biomolecule/small molecule interactions is reported. This approach is fast, sensitive, reproducible and inexpensive in comparison to the other methods for the determination of the association constant values (Ka) and the interaction energies (ΔG). The potentiometric titration measurement is based on the use of a classical polymeric membrane indicator electrode in a solution of the small molecule ligand. The biomolecule is used as a titrant. The potential is measured versus a reference electrode and transformed to a concentration related signal over the entire concentration interval, also at low concentrations, where the mV (y-axis) versus logcanalyte (x-axis) potentiometric calibration curve is not linear. In the procedure, the Ka is calculated for the interaction of cocaine with a cocaine binding aptamer and with an anti-cocaine antibody. To study the selectivity and cross-reactivity, other oligonucleotides and aptamers are tested, as well as other small ligand molecules such as tetrakis (4-chlorophenyl)borate, metergoline, lidocaine, and bromhexine. The calculated Ka compared favorably to the value reported in the literature using SPR. The potentiometric titration approach called Concentration related Response Potentiometry, is used to study molecular interaction for 7 macromolecular target molecules and 4 small molecule ligands.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000346683900048 Publication Date 2014-11-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.32 Times cited 10 Open Access
  Notes ; Financial support for this work was provided by the University of Antwerp by granting L.J.N., K.D.W, G.V.C., and Ronny Blust a POC interdisciplinary research project. ; Approved Most recent IF: 6.32; 2014 IF: 5.636
  Call Number UA @ admin @ c:irua:120164 Serial 5548
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Author Thirumalraj, alamurugan; Palanisamy, S.; Chen, S.-M.; De Wael, K.
  Title A graphene/gelatin composite material for the entrapment of hemoglobin for bioelectrochemical sensing applications Type A1 Journal article
  Year 2016 Publication Journal of the electrochemical society Abbreviated Journal J Electrochem Soc
  Volume 163 Issue 7 Pages 265-271
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) In the present work, a novel graphene (GN) and gelatin (GTN) composite was prepared and used as an immobilization matrix for hemoglobin (Hb). Compared with Hb immobilized on a bare, GN or GTN modified glassy carbon electrode (GCE), a stable and pair of well-defined quasi redox couple was observed at an Hb modified GN/GTN composite GCE at a formal potential of −0.306 V versus Ag|AgCl. The direct electrochemical behavior of Hb was greatly enhanced by the presence of both GTN and GN. A heterogeneous electron transfer rate constant (Ks) was calculated as 3.82 s−1 for Hb immobilized at GN/GTN modified GCE, which indicates the fast direct electron transfer of Hb toward the electrode surface. The biosensor shows a stable and wide linear response for H2O2 in the linear response range from 0.1 μM to 786.6 μM with an analytical sensitivity and limit of detection of 0.48 μAμM−1 cm−2 and 0.04 μM, respectively. The fabricated biosensor holds its high selectivity in the presence of potentially active interfering species and metal ions. The biosensor shows its satisfactory practical ability in the commercial contact lens solution and human serum samples.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000377412900047 Publication Date 2016-04-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0013-4651 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.259 Times cited 9 Open Access
  Notes ; This project was supported by the Ministry of Science and Technology (project no. NSC1012113M027001MY3), Taiwan (Republic of China). The authors express their sincere thanks to Prof. Bih-Show Lou, Chemistry Division, Center for General Education, Chang Gung University, Tao-Yuan, Taiwan for providing the human serum samples. ; Approved Most recent IF: 3.259
  Call Number UA @ admin @ c:irua:132627 Serial 5635
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Author Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M.
  Title Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms Type A1 Journal article
  Year 2020 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 22 Issue 4 Pages 2249-2261
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract (up) In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000510729400042 Publication Date 2019-12-24
  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 3.3 Times cited 18 Open Access
  Notes ; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; Approved Most recent IF: 3.3; 2020 IF: 4.123
  Call Number UA @ admin @ c:irua:166553 Serial 6476
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Author Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
  Title Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 23 Issue 37 Pages 21307-21315
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract (up) In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000697364300001 Publication Date 2021-09-02
  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 Open Access Not_Open_Access
  Notes Approved Most recent IF: 4.123
  Call Number UA @ admin @ c:irua:181571 Serial 7044
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Author Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M.
  Title Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph Type A1 Journal article
  Year 2015 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A
  Volume 3 Issue 3 Pages 19754-19764
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract (up) In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000362041300018 Publication Date 2015-08-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.867 Times cited 11 Open Access
  Notes Approved Most recent IF: 8.867; 2015 IF: 7.443
  Call Number UA @ lucian @ c:irua:132566 Serial 4253
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Author Neyts, E.C.; Bogaerts, A.
  Title Combining molecular dynamics with Monte Carlo simulations : implementations and applications Type A1 Journal article
  Year 2013 Publication Theoretical chemistry accounts : theory, computation, and modeling Abbreviated Journal Theor Chem Acc
  Volume 132 Issue 2 Pages 1320-12
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000318294700010 Publication Date 2012-12-19
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1432-881X;1432-2234; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.89 Times cited 27 Open Access
  Notes Approved Most recent IF: 1.89; 2013 IF: 2.143
  Call Number UA @ lucian @ c:irua:104725 Serial 404
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Author Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K.
  Title Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds Type A1 Journal article
  Year 2020 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume 142 Issue 46 Pages jacs.0c08691-19630
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry
  Abstract (up) In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000592911000024 Publication Date 2020-11-09
  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 15 Times cited Open Access
  Notes Approved Most recent IF: 15; 2020 IF: 13.858
  Call Number UA @ admin @ c:irua:173136 Serial 6488
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Author Pacquets, L.; Irtem, E.; Neukermans, S.; Daems, N.; Bals, S.; Breugelmans, T.
  Title Size-controlled electrodeposition of Cu nanoparticles on gas diffusion electrodes in methanesulfonic acid solution Type A1 Journal article
  Year 2020 Publication Journal Of Applied Electrochemistry Abbreviated Journal J Appl Electrochem
  Volume 51 Issue 2 Pages
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
  Abstract (up) In this paper electrodeposition is used to obtain Cu nanoparticles, as it allows good control over particle size and distribution. These Cu particles were deposited onto a gas diffusion electrode which increased the resulting surface area. Prior to deposition, the surface was pre-treated with NaOH, HNO3, MQ and TX100 to investigate the influence on the electrodeposition of Cu on the gas diffusion electrode (GDE). When using HNO3, the smallest particles with the most homogeneous distribution and high particle roughness were obtained. Once the optimal substrate was determined, we further demonstrated that by altering the electrodeposition parameters, the particle size and density could be tuned. On the one hand, increasing the nucleation potential led to a higher particle density resulting in smaller particles because of an increased competition between particles. Finally, the Cu particle size increased when applying a greater growth charge and growth potential. This fundamental study thus opens up a path towards the synthesis of supported Cu materials with increased surface areas, which is interesting from a catalytic point of view. Larger surface areas are generally correlated with a better catalyst performance and thus higher product yields. This research can contributed in obtaining new insides into the deposition of metallic nanoparticles on rough surfaces. [GRAPHICS] .
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000568651000001 Publication Date 2020-09-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-891x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.9 Times cited 3 Open Access OpenAccess
  Notes ; L. Pacquets was supported through a PhD fellowship strategic basic research (1S56918N) of the Research Foundation-Flanders (FWO). N. Daems was supported through a postdoctoral fellowship (12Y3919N-ND) of the Research Foundation-Flanders (FWO). S. Neukermans was supported through an FWO project grant (G093317N). This research was financed by the research counsel of the university of Antwerp (BOF-GOA 33928). The authors recognize the contribution of Thomas Kenis for analytical validation and methodology. ; Approved Most recent IF: 2.9; 2020 IF: 2.235
  Call Number UA @ admin @ c:irua:171588 Serial 6603
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Author Neyts, E.C.
  Title Plasma-Surface Interactions in Plasma Catalysis Type A1 Journal article
  Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
  Volume 36 Issue 36 Pages 185-212
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000370720800011 Publication Date 2015-10-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.355 Times cited 66 Open Access
  Notes The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. Approved Most recent IF: 2.355
  Call Number c:irua:130742 Serial 4004
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Author Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A.
  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 (up) 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>.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  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 6339
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Author Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S.
  Title Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas Type A1 Journal article
  Year 2010 Publication Pure and applied chemistry Abbreviated Journal Pure Appl Chem
  Volume 82 Issue 6 Pages 1283-1299
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000279063900010 Publication Date 2010-04-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1365-3075;0033-4545; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.626 Times cited 13 Open Access
  Notes Approved Most recent IF: 2.626; 2010 IF: 2.134
  Call Number UA @ lucian @ c:irua:82108 Serial 2134
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Author Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A.
  Title Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation Type A1 Journal article
  Year 2011 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 23 Issue 6 Pages 1414-1423
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000288291400011 Publication Date 2011-02-23
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 9 Open Access
  Notes Iwt; Fwo; Esteem 026019; Iap Approved Most recent IF: 9.466; 2011 IF: 7.286
  Call Number UA @ lucian @ c:irua:87642 Serial 3605
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Author Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H.
  Title Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem
  Volume 45 Issue Pages 9368-9374
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract (up) In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000645671700001 Publication Date 2021-04-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.269 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.269
  Call Number UA @ admin @ c:irua:178245 Serial 7006
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Author Aerts, R.; Martens, T.; Bogaerts, A.
  Title Influence of vibrational states on CO2 splitting by dielectric barrier discharges Type A1 Journal article
  Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 116 Issue 44 Pages 23257-23273
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000310769300012 Publication Date 2012-10-19
  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 112 Open Access
  Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
  Call Number UA @ lucian @ c:irua:101764 Serial 1659
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Author Vermeulen, M.; Janssens, K.; Sanyova, J.; Rahemi, V.; McGlinchey, C.; De Wael, K.
  Title Assessing the stability of arsenic sulfide pigments and influence of the binding media on their degradation by means of spectroscopic and electrochemical techniques Type A1 Journal article
  Year 2018 Publication Microchemical journal Abbreviated Journal Microchem J
  Volume 138 Issue 138 Pages 82-91
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) In this paper, we used the semiconducting and lightfastness properties of synthetic and mineral arsenic sulfide pigments to study their stability by means of electrochemical and microfadometric techniques. A combination of these techniques shows that in the early stage of the degradation process, amorphous arsenic sulfides are more stable than both crystalline forms, while upon longer exposure time, amorphous pigments will fade more than both mineral pigments, making it less suitable. While the stability study was carried out on unbound pigments, the influence of the organic binder on the relative degradation of the arsenic sulfide pigments was investigated through a multi-analytical approach on pigment/binder mock-up paint samples. For this purpose, the formation of arsenic trioxide was assessed by micro Fourier transform infrared (μ-FTIR) spectroscopy while the influence of the binder on the formation of sulfates was studied by means of synchrotron radiation X-ray near edge structure (μ-XANES). Both techniques elucidate a higher stability of all pigments in gum arabic while the use of egg yolk as binder leads to the most degradation, most likely due to its sulfur-rich composition. In the context of the degradation of arsenic sulfide pigments, other binders such as animal glue, egg white or linseed oil show an intermediate impact.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000428103000010 Publication Date 2018-01-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0026-265x; 0026-265x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.034 Times cited 4 Open Access
  Notes ; This research is made possible with the support of the Belgian Science Policy Office (BELSPO, Brussels) through the research program Science for a Sustainable Development – SDD, “Long-term role and fate of metal-sulfides in painted works of art – S2ART” (grant number SD/RI/04A). We gratefully acknowledge Megane Willems (Institut Paul-Lambin) for her help with mu-FFIR analyses and realization of the mock-up paint samples. We acknowledge the Paul Scherrer Institut, Villigen, Switzerland for provision of synchrotron radiation beamtime at beamline Phoenix of the SLS. ; Approved Most recent IF: 3.034
  Call Number UA @ admin @ c:irua:150149 Serial 5482
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Author Morozov, V.A.; Arakcheeva, A.V.; Pattison, P.; Meert, K.W.; Smet, P.F.; Poelman, D.; Gauquelin, N.; Verbeeck, J.; Abakumov, A.M.; Hadermann, J.
  Title KEu(MoO4)2 : polymorphism, structures, and luminescent properties Type A1 Journal article
  Year 2015 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 27 Issue 27 Pages 5519-5530
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) In this paper, with the example of two different polymorphs of KEu(MoO4)2, the influence of the ordering of the A-cations on the luminescent properties in scheelite related compounds (A′,A″)n[(B′,B″)O4]m is investigated. The polymorphs were synthesized using a solid state method. The study confirmed the existence of only two polymorphic forms at annealing temperature range 9231203 K and ambient pressure: a low temperature anorthic α-phase and a monoclinic high temperature β-phase with an incommensurately modulated structure. The structures of both polymorphs were solved using transmission electron microscopy and refined from synchrotron powder X-ray diffraction data. The monoclinic β-KEu(MoO4)2 has a (3+1)-dimensional incommensurately modulated structure (superspace group I2/b(αβ0)00, a = 5.52645(4) Å, b = 5.28277(4) Å, c = 11.73797(8) Å, γ = 91.2189(4)o, q = 0.56821(2)a*0.12388(3)b*), whereas the anorthic α-phase is (3+1)-dimensional commensurately modulated (superspace group I1̅(αβγ)0, a = 5.58727(22) Å, b = 5.29188(18)Å, c = 11.7120(4) Å, α = 90.485(3)o, β = 88.074(3)o, γ = 91.0270(23)o, q = 1/2a* + 1/2c*). In both cases the modulation arises due to Eu/K cation ordering at the A site: the formation of a 2-dimensional Eu3+ network is characteristic for the α-phase, while a 3-dimensional Eu3+-framework is observed for the β-phase structure. The luminescent properties of KEu(MoO4)2 samples prepared under different annealing conditions were measured, and the relation between their optical properties and their structures is discussed.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000360323700011 Publication Date 2015-07-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 26 Open Access
  Notes 278510 Vortex; Fwo G039211n; G004413n ECASJO_; Approved Most recent IF: 9.466; 2015 IF: 8.354
  Call Number c:irua:127244 Serial 3537
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