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| Author | Florea, A.; Schram, J.; De Jong, M.; Eliaerts, J.; Van Durme, F.; Kaur, B.; Samyn, N.; De Wael, K. | ||||
| Title | Electrochemical strategies for adulterated heroin samples | Type | A1 Journal article | ||
Year  |
2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 12 | Pages | 7920-7928 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Electrochemical strategies to selectively detect heroin in street samples without the use of complicated electrode modifications were developed for the first time. For this purpose, heroin, mixing agents (adulterants, cutting agent, and impurities), and their binary mixtures were subjected to square wave voltammetry measurements at bare graphite electrodes at pH 7.0 and pH 12.0, in order to elucidate the unique electrochemical fingerprint of heroin and mixing agents as well as possible interferences or reciprocal influences. Adjusting the pH from pH 7.0 to pH 12.0 allowed a more accurate detection of heroin in the presence of most common mixing agents. Furthermore, the benefit of introducing a preconditioning step prior to running square wave voltammetry on the electrochemical fingerprint enrichment was explored. Mixtures of heroin with other drugs (cocaine, 3,4-methylenedioxymethamphetamine, and morphine) were also tested to explore the possibility of their discrimination and simultaneous detection. The feasibility of the proposed electrochemical strategies was tested on realistic heroin street samples from forensic cases, showing promising results for fast, on-site detection tools of drugs of abuse. | ||||
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| Language | Wos | 000472682000056 | Publication Date | 2019-05-30 | |
| 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 | 2 | Open Access | |
| Notes | ; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. The authors also acknowledge IOF (UAntwerp) and Belspo for financial support. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:160061 | Serial | 5596 | ||
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| Author | Heirman, P.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study | Type | A1 Journal article | ||
| Year |
2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 24 | Pages | 12881-12894 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. | ||||
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| Language | Wos | 000472214000012 | Publication Date | 2019-05-29 | |
| 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 | 7 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:161314 | Serial | 6320 | ||
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| Author | Bae, J.; Cichocka, M.O.; Zhang, Y.; Bacsik, Z.; Bals, S.; Zou, X.; Willhammar, T.; Hong, S.B. | ||||
| Title | Phase transformation behavior of a two-dimensional zeolite | Type | A1 Journal article | ||
| Year |
2019 | Publication | Angewandte Chemie: international edition in English | Abbreviated Journal | |
| Volume | 58 | Issue | 30 | Pages | 10230-10235 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Understanding the molecular-level mechanisms of phase transformation in solids is of fundamental interest for functional materials such as zeolites. Two-dimensional (2D) zeolites, when used as shape-selective catalysts, can offer improved access to the catalytically active sites and a shortened diffusion length in comparison with their 3D analogues. However, few materials are known to maintain both their intralayer microporosity and structure during calcination for organic structure-directing agent (SDA) removal. Herein we report that PST-9, a new 2D zeolite which has been synthesized via the multiple inorganic cation approach and fulfills the requirements for true layered zeolites, can be transformed into the small-pore zeolite EU-12 under its crystallization conditions through the single-layer folding process, but not through the traditional dissolution/recrystallization route. We also show that zeolite crystal growth pathway can differ according to the type of organic SDAs employed. | ||||
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| Language | Wos | 000476452700030 | Publication Date | 2019-05-22 | |
| 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 | Times cited | 2 | Open Access | OpenAccess | |
| Notes | We acknowledge financial support from National Creative Research Initiative Program (2012R1A3A-2048833) through the National Research Foundation of Korea, the National Research Council of Science & Technology (CRC-14-1-KRICT) grant by the Korea government (MSIP), the Swedish Research Council (2017-04321), and the Knut and Alice Wallenberg Foundation (KAW) through the project grant 3DEM-NATUR (2012.0112). T.W. acknowledges an international postdoc grant from the Swedish Research Council (2014-06948). | Approved | no | ||
| Call Number | UA @ admin @ c:irua:181233 | Serial | 6878 | ||
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| Author | Terzano, R.; Denecke, M.A.; Falkenberg, G.; Miller, B.; Paterson, D.; Janssens, K. | ||||
| Title | Recent advances in analysis of trace elements in environmental samples by X-ray based techniques (IUPAC Technical Report) | Type | A1 Journal article | ||
| Year |
2019 | Publication | Pure and applied chemistry | Abbreviated Journal | Pure Appl Chem |
| Volume | 91 | Issue | 6 | Pages | 1029-1063 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Trace elements analysis is a fundamental challenge in environmental sciences. Scientists measure trace elements in environmental media in order to assess the quality and safety of ecosystems and to quantify the burden of anthropogenic pollution. Among the available analytical techniques, X-ray based methods are particularly powerful, as they can quantify trace elements in situ. Chemical extraction is not required, as is the case for many other analytical techniques. In the last few years, the potential for X-ray techniques to be applied in the environmental sciences has dramatically increased due to developments in laboratory instruments and synchrotron radiation facilities with improved sensitivity and spatial resolution. In this report, we summarize the principles of the X-ray based analytical techniques most frequently employed to study trace elements in environmental samples. We report on the most recent developments in laboratory and synchrotron techniques, as well as advances in instrumentation, with a special attention on X-ray sources, detectors, and optics. Lastly, we inform readers on recent applications of X-ray based analysis to different environmental matrices, such as soil, sediments, waters, wastes, living organisms, geological samples, and atmospheric particulate, and we report examples of sample preparation. | ||||
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| Language | Wos | 000471262400011 | Publication Date | 2019-05-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0033-4545 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.626 | Times cited | 3 | Open Access | |
| Notes | ; This document was developed as a part of IUPAC, Funder Id: http://dx.doi.org/ 10.13039/100006987, Project #2016-019-2-600 “Trace elements analysis of environmental samples with X-rays: from synchrotron to lab and from lab to synchrotron” led by Roberto Terzano (Task Group Chair). Task Group Members for this project were: Melissa Anne Denecke, Gerald Falkenberg, Armin Gross, Koen Janssens, Bradley Miller, David Paterson, Ryan Tappero, Fang-Jie Zhao. Their contribution to the project is gratefully acknowledged. ; | Approved | Most recent IF: 2.626 | ||
| Call Number | UA @ admin @ c:irua:161369 | Serial | 5803 | ||
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| Author | Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A. | ||||
| Title | Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance | 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 | 19 | Pages | 12104-12116 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion. | ||||
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| Language | Wos | 000468368800009 | Publication Date | 2019-05-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 4 | Open Access | Not_Open_Access: Available from 26.04.2020 |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159976 | Serial | 5174 | ||
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| Author | Neyts, E.C. | ||||
| Title | Special Issue on future directions in plasma nanoscience | Type | Editorial | ||
| Year |
2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume | 13 | Issue | 2 | Pages | 199-200 |
| Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Language | Wos | 000468848400001 | Publication Date | 2019-05-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 1.712 | |||
| Call Number | UA @ admin @ c:irua:160277 | Serial | 5280 | ||
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| Author | Vanmeert, F.; De Keyser, N.; van Loon, A.; Klaassen, L.; Noble, P.; Janssens, K. | ||||
| Title | Transmission and reflection mode macroscopic x-ray powder diffraction imaging for the noninvasive visualization of paint degradation in still life paintings by Jan Davidsz. de Heem | Type | A1 Journal article | ||
| Year |
2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 11 | Pages | 7153-7161 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The use of noninvasive chemical imaging techniques is becoming more widespread for the study of cultural heritage artifacts. Recently a mobile instrument for macroscopic X-ray powder diffraction (MA-XRPD) scanning was developed, which is capable of visualizing the distribution of crystalline (pigment) phases in quasi-flat-painted artifacts. In this study, MA-XRPD is used in both transmission and reflection mode for the analysis of three 17th century still life paintings, two paintings by Jan Davidsz. de Heem (1606-1684) and one copy painting after De Heem by an unknown artist. MA-XRPD allowed to reveal and map the presence of in situ-formed alteration products. In the works examined, two rare lead arsenate minerals, schultenite (PbHAsO4) and mimetite (Pb-5(AsO4)(3)Cl), were encountered, both at and below the paint surface; they are considered to be degradation products of the pigments realgar (alpha-As4S4) and orpiment (As2S3). In transmission mode, the depletion of lead white, present in the (second) ground layer, could be seen, illustrating the intrusive nature of this degradation process. In reflection mode, several sulfate salts, palmierite (K2Pb(SO4)(2)), syngenite (K2Ca(SO4)(2)center dot H2O), and gypsum (CaSO4 center dot 2H(2)O), could be detected, in particular, at the (top) surface of the copy painting. Estimates for the information depth and sensitivity of both transmission and reflection mode MA-XRPD for various pigments have been made. The possibility of MA-XRPD to allow for noninvasive identification and visualization of alteration products is considered a significant advantage and unique feature of this method. MA-XRPD can thus provide highly relevant information for assessing the conservation state of artworks and could guide possible future restoration treatments. | ||||
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| Language | Wos | 000470793800031 | Publication Date | 2019-05-10 | |
| 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 | 5 | Open Access | |
| Notes | ; The authors acknowledge financial support from BELSPO (Brussels) S2-ART and METOX projects, the NWO (The Hague) Science4Arts “ReVisRembrandt” project, and the GOA Project Solarpaint (University of Antwerp Research Council). The authors thank the Rijksmuseum, the Royal Museum of Fine Arts Antwerp, and their staff for the collaborations. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:160245 | Serial | 5882 | ||
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| Author | Chin, C.-M.; Battle, P.D.; Hunter, E.C.; Avdeev, M.; Hendrickx, M.; Hadermann, J. | ||||
| Title | Stabilisation of magnetic ordering in La3Ni2-xCuxB'O9(B'=Sb,Ta,Nb) by the introduction of Cu2+ | Type | A1 Journal article | ||
| Year |
2019 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 276 | Issue | 276 | Pages | 164-172 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | La3Ni2-xCuxB'O-9 (x = 0.25; B' = Sb, Ta, Nb: x = 0.5; B' = Nb) have been synthesized and characterised by transmission electron microscopy, neutron diffraction and magnetometry. Each adopts a perovskite-like structure (space group P2(1)/n) with two crystallographically-distinct six-coordinate sites, one occupied by a disordered arrangement of Ni2+ and Cu2+ and the other by a disordered similar to 1:2 distribution of Ni2+ and B'(5+), although some Cu2+ is found on the latter site when x = 0.5. Each composition undergoes a magnetic transition in the range 90 <= T/K <= 130 and shows a spontaneous magnetisation at 5 K; the transition temperature always exceeds that of the x = 0 composition by >= 30 K. A long-range ordered G-type ferrimagnetic structure is present in each composition, but small relaxor domains are also present. This contrasts with the pure relaxor and spin-glass behaviour of x = 0, B' = Ta, Nb, respectively. | ||||
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| Language | Wos | 000473372400023 | Publication Date | 2019-05-09 | |
| 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 | 2 | Open Access | |
| Notes | ; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and the University of Oxford for the award of a graduate scholarship. ; | Approved | Most recent IF: 2.299 | ||
| Call Number | UA @ admin @ c:irua:161199 | Serial | 5396 | ||
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| Author | Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion | Type | A1 Journal article | ||
| Year |
2019 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 372 | Issue | Pages | 1253-1264 | |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e., power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23 and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order to be able to distinguish plasma effects from true catalytic enhancement. |
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| Language | Wos | 000471670400116 | Publication Date | 2019-05-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 3 | Open Access | Not_Open_Access: Available from 05.05.2021 |
| Notes | European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159979 | Serial | 5171 | ||
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| Author | Smolders, S.; Willhammar, T.; Krajnc, A.; Şentosun, K.; Wharmby, M.T.; Lomachenko, K.A.; Bals, S.; Mali, G.; Roeffaers, M.B.J.; De Vos, D.E.; Bueken, B. | ||||
| Title | A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst | Type | A1 Journal article | ||
| Year |
2019 | Publication | Angewandte Chemie: international edition in English | Abbreviated Journal | Angew Chem Int Edit |
| Volume | 58 | Issue | 58 | Pages | 9160-9165 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. | ||||
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| Language | Wos | 000476691200034 | Publication Date | 2019-05-06 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 11.994 | Times cited | 97 | Open Access | Not_Open_Access |
| Notes | ; S.S., B.B., and D.E.D.V. gratefully acknowledge the FWO for funding (Aspirant grant, postdoctoral grant, project funding). T.W. acknowledges a grant from the Swedish research council (VR, 2014-06948). He acknowledges financial support from the Knut and Alice Wallenberg Foundation through the project grant 3DEM-NATUR (no. 2012.0112) as well as for purchasing the TEMs. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding No. P1-0021 and project No. N1-0079). We thank beamline I15-1 (XPDF), Diamond Light Source, for collection of X-ray total scattering data as part of the in-house research program (M.T.W.). A. Venier and O. Mathon are kindly acknowledged for the help during the XAS experiment at BM23 beamline of ESRF. We thank C. Lamberti and L. Braglia for providing the reference EXAFS spectrum of anatase. ; | Approved | Most recent IF: 11.994 | ||
| Call Number | UA @ admin @ c:irua:161932 | Serial | 5382 | ||
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| Author | Tunca, B.; Lapauw, T.; Delville, R.; Neuville, D.R.; Hennet, L.; Thiaudiere, D.; Ouisse, T.; Hadermann, J.; Vleugels, J.; Lambrinou, K. | ||||
| Title | Synthesis and Characterization of Double Solid Solution (Zr,Ti)(2)(Al,Sn)C MAX Phase Ceramics | Type | A1 Journal article | ||
| Year |
2019 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 58 | Issue | 10 | Pages | 6669-6683 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Quasi phase-pure (>98 wt %) MAX phase solid solution ceramics with the (ZryTi)(2)(Al-0.5,Sn-0.5)C stoichiometry and variable Zr/Ti ratios were synthesized by both reactive hot pressing and pressureless sintering of ZrH2, TiH2, Al, Sn, and C powder mixtures. The influence of the different processing parameters, such as applied pressure and sintering atmosphere, on phase purity and microstructure of the produced ceramics was investigated. The addition of Sn to the (Zr,Ti)(2)AlC system was the key to achieve phase purity. Its effect on the crystal structure of a 211-type MAX phase was assessed by calculating the distortions of the octahedral M6C and trigonal M(6)A prisms due to steric effects. The M(6)A prismatic distortion values were found to be smaller in Sn-containing double solid solutions than in the (Zr,Ti)(2)AlC MAX phases. The coefficients of thermal expansion along the < a > and < c > directions were measured by means of Rietveld refinement of high-temperature synchrotron X-ray diffraction data of (Zr1-x,Ti-x)(2)(Al-0.5,Sn-0.5)C MAX phase solid solutions with x = 0, 0.3, 0.7, and 1. The thermal expansion coefficient data of the Ti-2(Al-0.5,Sn-0.5)C solid solution were compared with those of the Ti2AlC and Ti2SnC ternary compounds. The thermal expansion anisotropy increased in the (Zr,Ti)(2)(Al-0.5,Sn-0.5)C double solid solution MAX phases as compared to the Zr-2(Al-0.5,Sn-0.5)C and Ti-2(Al-0.5,Sn-0.5)C end-members. | ||||
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| Language | Wos | 000469304700014 | Publication Date | 2019-05-01 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited | 3 | Open Access | Not_Open_Access |
| Notes | ; H. Roussel and D. Pinek are acknowledged for the Ti<INF>2</INF>SnC single-crystal production and high-temperature XRD measurements performed at Grenoble INP-LMGP-CMTC. This research was funded partly by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/2007-2013 under Grant Agreement No. 604862 (FP7MatISSE), and partly by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). T.L. thanks the Agency for Innovation by Science and Technology (IWT), Flanders, Belgium, for Ph.D. Grant No. 131081. B.T. acknowledges the financial support of the SCK.CEN Academy for Nuclear Science and Technology. All authors gratefully acknowledge Synchrotron SOLEIL for the allocated time at the DIFFABS beamline in association with Project 20161410 entitled “Investigation of (Zr-Ti)-Al-C MAX phases with in-situ high-temperature XRD” and the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM). ; | Approved | Most recent IF: 4.857 | ||
| Call Number | UA @ admin @ c:irua:160318 | Serial | 5261 | ||
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| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year |
2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
| Title | Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations | Type | A1 Journal article | ||
| Year |
2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 20 | Pages | 10552-10566 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000476561000031 | Publication Date | 2019-04-25 | |
| 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 | 17 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161945 | Serial | 5430 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
| Title | C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain | Type | A1 Journal article | ||
| Year |
2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 19 | Pages | 12485-12499 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000468368800053 | Publication Date | 2019-04-24 | |
| 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 | 67 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:160323 | Serial | 5196 | ||
| Permanent link to this record | |||||
| Author | Moro, G.; De Wael, K.; Moretto, L.M. | ||||
| Title | Challenges in the electrochemical (bio)sensing of non-electroactive food and environmental contaminants | Type | A1 Journal article | ||
| Year |
2019 | Publication | Current opinion in electrochemistry | Abbreviated Journal | |
| Volume | 16 | Issue | 16 | Pages | 57-65 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The electrochemical detection of non-electroactive contaminants can be successfully faced via the use of indirect detection strategies. These strategies can provide sensitive and selective responses often coupled with portable and user-friendly analytical tools. Indirect detection strategies are usually based on the change in the signal of an electroactive probe, induced by the presence of the target molecule at a modified electrode. This critical review aims at addressing the developments in indirect electro-sensing strategies for non-electroactive contaminants in food and environmental analysis in the last years (2017-2019). Emphasis is given to the strategy design, the electrode modifiers used and the feasibility of technological transfer. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000485814400010 | Publication Date | 2019-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2451-9103; 2451-9111 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 4 | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:159574 | Serial | 5498 | ||
| Permanent link to this record | |||||
| Author | Brault, P.; Chamorro-Coral, W.; Chuon, S.; Caillard, A.; Bauchire, J.-M.; Baranton, S.; Coutanceau, C.; Neyts, E. | ||||
| Title | Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source | Type | A1 Journal article | ||
| Year |
2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume | 13 | Issue | 2 | Pages | 324-329 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000468848400009 | Publication Date | 2019-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | 3 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 1.712 | |||
| Call Number | UA @ admin @ c:irua:160278 | Serial | 5276 | ||
| Permanent link to this record | |||||
| Author | de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Ionized water confined in graphene nanochannels | Type | A1 Journal article | ||
| Year |
2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 18 | Pages | 9285-9295 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472922500028 | Publication Date | 2019-03-22 | |
| 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 | 9 | Open Access | |
| Notes | ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161377 | Serial | 5419 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Yusupov, M.; Razzokov, J.; Van der Paal, J. | ||||
| Title | Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling | Type | A1 Journal article | ||
| Year |
2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma is gaining increasing interest for cancer treatment, but the underlying mechanisms are not yet fully understood. Using computer simulations at the molecular level, we try to gain better insight in how plasma-generated reactive oxygen and nitrogen species (RONS) can penetrate through the cell membrane. Specifically, we compare the permeability of various (hydrophilic and hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation, and how it is hampered by higher concentrations of cholesterol in the cell membrane, and we illustrate the much higher permeability of H2O2 through aquaporin channels. Both mechanisms may explain the selective cytotoxic effect of plasma towards cancer cells. Finally, we also discuss the synergistic effect of plasma-induced oxidation and electric fields towards pore formation. Keywords plasma medicine, cancer treatment, computer modelling, cell membrane, reactive oxygen and nitrogen species |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000468848400004 | Publication Date | 2019-03-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | 5 | Open Access | Not_Open_Access: Available from 23.05.2020 |
| Notes | We acknowledge financial support from the Research Foundation–Flanders (FWO; Grant Nos. 1200216N and 11U5416N). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We are also very thankful to R. Cordeiro for the very interesting discussions. | Approved | Most recent IF: 1.712 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159977 | Serial | 5172 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping | 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 | 10 | Pages | 6141-6147 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461537400035 | Publication Date | 2019-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access: Available from 21.02.2020 |
| Notes | Fonds Wetenschappelijk Onderzoek, 11V8915N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158117 | Serial | 5160 | ||
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| Author | Akkerman, Q.A.; Bladt, E.; Petralanda, U.; Dang, Z.; Sartori, E.; Baranov, D.; Abdelhady, A.L.; Infante, I.; Bals, S.; Manna, L. | ||||
| Title | Fully inorganic Ruddlesden-Popper double CI-I and triple CI-Br-I lead halide perovskite nanocrystals | Type | A1 Journal article | ||
| Year |
2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 31 | Issue | 31 | Pages | 2182-2190 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The vast majority of lead halide perovskite (LHP) nanocrystals (NCs) are currently based on either a single halide composition (CsPbCl3, CsPbBr3, and CsPbI3) or an alloyed mixture of bromide with either Cl- or I- [i.e., CsPb(Br:Cl)(3) or CsPb(Br:I)(3)]. In this work, we present the synthesis as well as a detailed optical and structural study of two halide alloying cases that have not previously been reported for LHP NCs: Cs2PbI2Cl2 NCs and triple halide CsPb(Cl:Br:I)(3) NCs. In the case of Cs2PbI2Cl2, we observe for the first time NCs with a fully inorganic Ruddlesden-Popper phase (RPP) crystal structure. Unlike the well-explored organic-inorganic RPP, here, the RPP formation is triggered by the size difference between the halide ions. These NCs exhibit a strong excitonic absorption, albeit with a weak photoluminescence quantum yield (PLQY). In the case of the triple halide CsPb(Cl:Br:I)(3) composition, the NCs comprise a CsPbBr2Cl perovskite crystal lattice with only a small amount of incorporated iodide, which segregates at RPP planes' interfaces within the CsPb(Cl:Br:I)(3) NCs. Supported by density functional theory calculations and postsynthetic surface treatments to enhance the PLQY, we show that the combination of iodide segregation and defective RPP interfaces are most likely linked to the strong PL quenching observed in these nanostructures. In summary, this work demonstrates the limits of halide alloying in LHP NCs because a mixture that contains halide ions of very different sizes leads to the formation of defective RPP interfaces and a severe quenching of LHP NC's optical properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000462950400038 | Publication Date | 2019-03-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 58 | Open Access | OpenAccess |
| Notes | ; Q.A.A. and L.M. acknowledge funding from the European Union Seventh Framework Programme under grant agreement no. 614897 (ERC Consolidator Grant “TRANS-NANO”). The work of D.B. was supported by the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement no. 794560. E.B. and S.B. acknowledge funding from the Research Foundation Flanders (G.038116N, G.03691, and funding of a postdoctoral grant to E.B.). I.I. acknowledges The Netherlands Organization of Scientific Research (NWO) for financial support through the Innovational Research Incentive (Vidi) Scheme (grant no. 723.013.002). The computational work was carried out on the Dutch national e-infrastructure with the support of the SURF Cooperative. ; | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:159414 | Serial | 5250 | ||
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| Author | Chin, C.–M.; Battle, P.D.; Hunter, E.C.; Avdeev, M.; Hendrickx, M.; Hadermann, J. | ||||
| Title | Magnetic properties of La3Ni2Sb Ta Nb1––O9; from relaxor to spin glass | Type | A1 Journal article | ||
| Year |
2019 | Publication | Journal of solid state chemistry (Print) | Abbreviated Journal | Journal of Solid State Chemistry |
| Volume | 273 | Issue | Pages | 175-185 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Neutron diffraction experiments conducted at 5 K in a magnetic field 0 < H/kOe < 50 have shown that the monoclinic perovskite La3Ni2TaO9 behaves as a relaxor ferromagnet. Compositions in the series La3Ni2SbxTayNb1–x–yO9 have been synthesized in polycrystalline form. Electron microscopy, X–ray diffraction and neutron diffraction have shown that the solid solutions are largely homogeneous and monophasic. Magnetometry and neutron diffraction have shown that the relaxor magnetisation persists in low fields when x + y = 1 but is rapidly diminished by the introduction of niobium. This change in magnetic behaviour is ascribed to the differences in the d–orbital energies of Sb5+, Nb5+ and Ta5+. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000466261100026 | Publication Date | 2019-03-02 | |
| 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 | Times cited | Open Access | |||
| Notes | We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and the University of Oxford for the award of a graduate scholarship. | Approved | no | ||
| Call Number | EMAT @ emat @c:irua:166445 | Serial | 6346 | ||
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| Author | Cassidy, S.J.; Pitcher, M.J.; Lim, J.J.K.; Hadermann, J.; Allen, J.P.; Watson, G.W.; Britto, S.; Chong, E.J.; Free, D.G.; Grey, C.P.; Clarke, S.J. | ||||
| Title | Layered CeSO and LiCeSO oxide chalcogenides obtained via topotactic oxidative and reductive transformations | Type | A1 Journal article | ||
| Year |
2019 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 58 | Issue | 6 | Pages | 3838-3850 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The chemical accessibility of the Celv oxidation state enables redox chemistry to be performed on the naturally coinagemetal -deficient phases CeM1-xSO (M = Cu, Ag). A metastable black compound with the PbFC1 structure type (space group P4/nmm: a = 3.8396(1) angstrom, c = 6.607(4) angstrom, V = 97.40(6) angstrom(3)) and a composition approaching CeSO is obtained by deintercalation of Ag from CeAg0.8SO. High-resolution transmission electron microscopy reveals the presence of large defect-free regions in CeSO, but stacking faults are also evident which can be incorporated into a quantitative model to account for the severe peak anisotropy evident in all the highresolution X-ray and neutron diffractograms of bulk CeSO samples; these suggest that a few percent of residual Ag remains. A strawcolored compound with the filled PbFCI (i.e., ZrSiCuAs- or HfCuSi2type) structure (space group P4/nmm: a = 3.98171(1) angstrom, c = 8.70913(5) angstrom, V = 138.075(1) angstrom 3) and a composition close to LiCeSO, but with small amounts of residual Ag, is obtained by direct reductive lithiation of CeAga8S0 or by insertion of Li into CeSO using chemical or electrochemical means. Computation of the band structure of pure, stoichiometric CeSO predicts it to be a Ce' compound with the 4f-states lying approximately 1 eV above the sulfide-dominated valence band maximum. Accordingly, the effective magnetic moment per Ce ion measured in the CeSO samples is much reduced from the value found for the Ce3+-containing LiCeSO, and the residual paramagnetism corresponds to the Ce3+ ions remaining due to the presence of residual Ag, which presumably reflects the difficulty of stabilizing Ce' in the presence of sulfide (S2-). Comparison of the behavior of CeCu0.8SO with that of CeCu0.8SO reveals much slower reaction kinetics associated with the Cu,_xS layers, and this enables intermediate CeCui LixSO phases to be isolated. | ||||
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| Language | Wos | 000461978700036 | Publication Date | 2019-02-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited | Open Access | OpenAccess | |
| Notes | ; We thank the UK EPSRC (EP/M020517/1 and EP/P018874/1), the Leverhulme Trust (RPG-2014-221), and Science Foundation Ireland (Grant 12/IA/1414) for funding and the EPSRC for additional studentship support. We acknowledge the ISIS pulsed neutron and muon source and the Diamond Light Source Ltd. (EE13284 and EE18786) and the ESRF for the award of beam time. We thank Dr. R I. Smith for assistance on the neutron beamlines, Dr. A. Baker and Dr. C. Murray for support on III, and Dr. C. Curls for support on ID31. ; | Approved | Most recent IF: 4.857 | ||
| Call Number | UA @ admin @ c:irua:159426 | Serial | 5253 | ||
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| Author | Van Hal, M.; Verbruggen, S.W.; Yang, X.-Y.; Lenaerts, S.; Tytgat, T. | ||||
| Title | Image analysis and in situ FTIR as complementary detection tools for photocatalytic soot oxidation | Type | A1 Journal article | ||
| Year |
2019 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 367 | Issue | 367 | Pages | 269-277 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Air pollution, especially particulate matter (PM), is an increasingly urgent problem in urban environments, causing both short and long-term health problems, climate interference and aesthetical problems due to building fouling. Photocatalysis has been shown to be a possible solution to that end. In this work two complementary detection methods for photocatalytic soot oxidation are studied and their advantages and disadvantages are discussed. First, a colour-based digital image analysis method is drastically improved towards an accurate, detailed and straightforward detection tool, that enables simultaneous measurement of the degradation of different grades of soot fouling (for instance a shallow soot haze versus condensed soot deposits). In the next part, a second soot oxidation detection method is presented based on in situ FTIR spectroscopy. This method has the additional advantage of providing more insight into the photocatalytic soot degradation process by monitoring both gaseous and adsorbed intermediates as well as reaction products while the reactions are ongoing. As an illustration, the proposed detection strategies were applied on four different commercially available and synthesized photocatalytic materials. The digital image analysis showed that P25 (Evonik) is the fastest photocatalytic soot degrader of all studied materials for both a uniform soot haze as well as concentrated soot spots. Application of the in situ method showed that for all studied materials adsorbed formate-related surface species were formed and that commercially available ZnO nanopowder has the highest specificity towards complete mineralization into CO2. With this we aim to provide a set of complementary experimental tools for the convenient, reliable, realistic and standardised detection of photocatalytic soot degradation. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461380400028 | Publication Date | 2019-02-23 | |
| 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 | 1 | Open Access | |
| Notes | ; M.V.H. acknowledges the Research Foundation-Flanders (FWO) for a doctoral fellowship. M.V.H., S.W.V., S.L. and X-Y.Y. thank the FWO and the National Natural Science Foundation of China (NSFC) for funding an international collaboration project. Mr. M. Minjauw is greatly thanked for his help in the AFM measurements. ; | Approved | Most recent IF: 6.216 | ||
| Call Number | UA @ admin @ c:irua:157789 | Serial | 5958 | ||
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| Author | Queralto, A.; Graf, D.; Frohnhoven, R.; Fischer, T.; Vanrompay, H.; Bals, S.; Bartasyte, A.; Mathur, S. | ||||
| Title | LaFeO3 nanofibers for high detection of sulfur-containing gases | Type | A1 Journal article | ||
| Year |
2019 | Publication | ACS Sustainable Chemistry and Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 7 | Issue | 7 | Pages | 6023-6032 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Lanthanum ferrite nanofibers were electrospun from a chemical sol and calcined at 600 degrees C to obtain singlephase LaFeO3 (LFO) perovskite. High-resolution transmission electron microscopy in conjunction with 3D tomographic analysis confirmed an interwoven network of hollow and porous (surface) LFO nanofibers. Owing to their high surface area and p-type behavior, the nanofiber meshes showed high chemoselectivity toward reducing toxic gases (SO2, H2S) that could be reproducibly detected at very low concentrations (<1 ppm), well below the threshold values for occupational safety and health. An increased sensitivity was observed in the temperature range of 150-300 degrees C with maximum sensor response at 250 degrees C. The surface reaction at the heterogeneous solid (LFO)/gas (SO2) interface that confirmed the formation of La-2(SO4)(3) was investigated by X-ray photoelectron spectroscopy. Moreover, the LFO fibers showed a high selectivity in the detection of oxidizing and reducing gases. Whereas superior detection of NH3 and H2S was measured, little response was observed for CO and NO2. Finally, the integration of nanowire meshes in commercial sensor platforms was successfully demonstrated. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461978200047 | Publication Date | 2019-02-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.951 | Times cited | 41 | Open Access | OpenAccess |
| Notes | ; The authors kindly acknowledge the ERA.Net RUS Plus project FONSENS funded by the German Federal Ministry of Education and Research (BMBF) under the grant no. 01DJ16017. A.Q. highly appreciates the support of the Alexander von Humboldt Foundation (grant no. AVH 1184642) and the BMBF for his postdoctoral fellowship. A.Q., D.G., R.F., T.F., and S.M. also kindly acknowledge the financial support of the University of Cologne. H.V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). We also express our gratitude to Prof. Dr. J. Hadermann from the Electron Microscopy for Materials Science group at the University of Antwerp for her assistance. A.B. is grateful for the EUR EIPHI program (grant no. ANR-17-EURE-0002). ; | Approved | Most recent IF: 5.951 | ||
| Call Number | UA @ admin @ c:irua:158535 | Serial | 5263 | ||
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| Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging | 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 | 11 | Pages | 6516-6525 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000462260700024 | Publication Date | 2019-02-21 | |
| 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 | 4 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:159422 | Serial | 5281 | ||
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| Author | Tan, X.; Stephens, P.W.; Hendrickx, M.; Hadermann, J.; Segre, C.U.; Croft, M.; Kang, C.-J.; Deng, Z.; Lapidus, S.H.; Kim, S.W.; Jin, C.; Kotliar, G.; Greenblatt, M. | ||||
| Title | Tetragonal Cs1.17In0.81Cl3 : a charge-ordered indium halide perovskite derivative | Type | A1 Journal article | ||
| Year |
2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 31 | Issue | 6 | Pages | 1981-1989 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Polycrystalline samples of Cs1.17In0.81Cl3 were prepared by annealing a mixture of CsCl, InCl, and InCl3, stoichiometric for the targeted CsInCl3. Synchrotron powder X-ray diffraction refinement and chemical analysis by energy dispersive X-ray indicated that Cs1.17In0.81Cl3, a tetragonal distorted perovskite derivative (I4/m), is the thermodynamically stable product. The refined unit cell parameters and space group were confirmed by electron diffraction. In the tetragonal structure, In+ and In3+ are located in four different crystallographic sites, consistent with their corresponding bond lengths. In1, In2, and In3 are octahedrally coordinated, whereas In4 is at the center of a pentagonal bipyramid of Cl because of the noncooperative octahedral tilting of In4Cl6. The charged-ordered In+ and In3+ were also confirmed by X-ray absorption and Raman spectroscopy. Cs1.17In0.81Cl3 is the first example of an inorganic halide double perovskite derivative with charged-ordered In+ and In3+. Band structure and optical conductivity calculations were carried out with both generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) approach; the GGA calculations estimated the band gap and optical band gap to be 2.27 eV and 2.4 eV, respectively. The large and indirect band gap suggests that Cs1.17In0.81Cl3 is not a good candidate for photovoltaic application. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000462950400017 | Publication Date | 2019-02-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 6 | Open Access | OpenAccess |
| Notes | ; M.G. and X.T. were supported by the Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy under DOE Grant No. DE-FOA-0001276. M.G. also acknowledges support of NSF-DMR-1507252 grant. G.K. and C.-J.K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. The use of the Advanced Photon Source at the Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The works at IOPCAS were supported by NSF & MOST of China through research projects. ; | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:159413 | Serial | 5262 | ||
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| Author | Van Velthoven, N.; Waitschat, S.; Chavan, S.M.; Liu, P.; Smolders, S.; Vercammen, J.; Bueken, B.; Bals, S.; Lillerud, K.P.; Stock, N.; De Vos, D.E. | ||||
| Title | Single-site metal-organic framework catalysts for the oxidative coupling of arenes via C-H/C-H activation | Type | A1 Journal article | ||
| Year |
2019 | Publication | Chemical science | Abbreviated Journal | Chem Sci |
| Volume | 10 | Issue | 10 | Pages | 3616-3622 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | C-H activation reactions are generally associated with relatively low turnover numbers (TONs) and high catalyst concentrations due to a combination of low catalyst stability and activity, highlighting the need for recyclable heterogeneous catalysts with stable single-atom active sites. In this work, several palladium loaded metal-organic frameworks (MOFs) were tested as single-site catalysts for the oxidative coupling of arenes (e.g. o-xylene) via C-H/C-H activation. Isolation of the palladium active sites on the MOF supports reduced Pd(0) aggregate formation and thus catalyst deactivation, resulting in higher turnover numbers (TONs) compared to the homogeneous benchmark reaction. Notably, a threefold higher TON could be achieved for palladium loaded MOF-808 due to increased catalyst stability and the heterogeneous catalyst could efficiently be reused, resulting in a cumulative TON of 1218 after three runs. Additionally, the palladium single-atom active sites on MOF-808 were successfully identified by Fourier transform infrared (FTIR) and extended X-ray absorption fine structure (EXAFS) spectroscopy. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000463759100017 | Publication Date | 2019-02-18 | |
| 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 | 68 | Open Access | OpenAccess |
| Notes | ; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no. [720996]. N. V. V., S. S., J. V., B. B. and D. E. D. V. thank the FWO for funding (SB, Aspirant and postdoctoral grants). The electron microscopy work was supported by FWO funding G038116. D. E. D. V. is grateful for KU Leuven support in the frame of the CASAS Metusalem project and a C3 type project. The XAS experiments were performed on beamline BM26A at the European Synchrotron Radiation Facility (ESRF), Grenoble, France. We are grateful to D. Banerjee at the ESRF for providing assistance in using beamline BM26A. Johnson Matthey and S. Bennett are gratefully acknowledged for providing Smopex-102. ; | Approved | Most recent IF: 8.668 | ||
| Call Number | UA @ admin @ c:irua:159403 | Serial | 5259 | ||
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| Author | Mourdikoudis, S.; Montes-Garcia, V.; Rodal-Cedeira, S.; Winckelmans, N.; Perez-Juste, I.; Wu, H.; Bals, S.; Perez-Juste, J.; Pastoriza-Santos, I. | ||||
| Title | Highly porous palladium nanodendrites : wet-chemical synthesis, electron tomography and catalytic activity | Type | A1 Journal article | ||
| Year |
2019 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | |
| Volume | 48 | Issue | 48 | Pages | 3758-3767 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A simple procedure to obtain highly porous hydrophilic palladium nanodendrites in one-step is described. The synthetic strategy is based on the thermal reduction of a Pd precursor in the presence of a positively charged polyelectrolyte such as polyethylenimine (PEI). Advanced electron microscopy techniques combined with X-ray diffraction (XRD), thermogravimetry and BET analysis demonstrate the polycrystalline nature of the nanodendrites as well as their high porosity and active surface area, facilitating a better understanding of their unique morphology. Besides, catalytic studies performed using Raman scattering and UV-Vis spectroscopies revealed that the nanodendrites exhibit a superior performance as recyclable catalysts towards hydrogenation reaction compared to other noble metal nanoparticles. | ||||
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| Language | Wos | 000461088700027 | Publication Date | 2019-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0300-9246; 1477-9226; 1472-7773 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 23 | Open Access | OpenAccess | |
| Notes | ; This work was supported by the Ministerio de Economia y Competitividad (MINECO, Spain) under the Grant MAT2016-77809-R, Xunta de Galicia (GRC ED431C 2016-048 and Centro Singular de Investigacion de Galicia (ED431G/02)) and Fundacion Ramon Areces (SERSforSafety). S. M. acknowledges funding from the General Secretariat for Research and Technology in Greece (Project PE4 (1546)). S. B. and N. W. acknowledge financial support by the European Research Council (ERC Starting Grant #335078-COLOURATOMS). We thank the EPSRC CNIE Research Facility (EPSRC Award, EP/K038656/1) at the University College London for the collection of the BET data. Authors thank J. Millos for the XRD measurements. ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:158530 | Serial | 5251 | ||
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| Author | Blondiaux, E.; Bomon, J.; Smolen, M.; Kaval, N.; Lemière, F.; Sergeyev, S.; Diels, L.; Sels, B.; Maes, B.U.W. | ||||
| Title | Bio-based aromatic amines from lignin-derived monomers | Type | A1 Journal article | ||
| Year |
2019 | Publication | ACS Sustainable Chemistry and Engineering | Abbreviated Journal | |
| Volume | 7 | Issue | 7 | Pages | 6906-6916 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Organic synthesis (ORSY); Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | A new approach to synthesize valuable 3,4-dialkoxyanilines and alkyl propionates from lignin-derived 4-propylguaiacol and -catechol with overall isolated yields up to 65% has been described. The strategy is based on the introduction of nitrogen via a Beckmann rearrangement. Amino introduction therefore coincides with a C-defunctionalization reaction; overall a replacement of the propyl chain by an amino group is obtained. The process only requires cheap bulk chemicals as reagents/reactants and does not involve column chromatography to purify the reaction products. Furthermore, all carbon atoms from the biorenewable lignin-derived monomers are transformed into valuable compounds. Greenness was assessed by performing a Green Metrics analysis on two dialkoxyanilines. A comparison was made with literature routes for these compounds starting from a petrochemical substrate. | ||||
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| Language | Wos | 000463462100050 | Publication Date | 2019-02-14 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:159378 | Serial | 7556 | ||
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| Author | Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. | ||||
| Title | Transport of cystine across xC-antiporter | Type | A1 Journal article | ||
| Year |
2019 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | Arch Biochem Biophys |
| Volume | 664 | Issue | Pages | 117-126 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC. | ||||
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| Language | Wos | 000461411200014 | Publication Date | 2019-02-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.165 | Times cited | 3 | Open Access | OpenAccess |
| Notes | Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational work was carried out 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 UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. | Approved | Most recent IF: 3.165 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158571 | Serial | 5183 | ||
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