| Records |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000461978700036 |
Publication Date |
2019-02-25 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
|
| ISSN |
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 |
| Permanent link to this record |
| |
|
| |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000469304700014 |
Publication Date |
2019-05-01 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
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 |
| Permanent link to this record |
| |
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| |
| Author |
Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A. |
| Title |
Exsolution of SrO during the Topochemical Conversion of LaSr3CoRuO8to the Oxyhydride LaSr3CoRuO4H4 |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
| Volume |
58 |
Issue |
21 |
Pages |
14863-14870 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000494894400062 |
Publication Date |
2019-11-04 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.857 |
Times cited |
1 |
Open Access |
|
| Notes |
We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N. |
Approved |
Most recent IF: 4.857 |
| Call Number |
EMAT @ emat @c:irua:164625 |
Serial |
5434 |
| Permanent link to this record |
| |
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| |
| Author |
Gaetani, C.; Gheno, G.; Borroni, M.; De Wael, K.; Moretto, L.M.; Ugo, P. |
| Title |
Nanoelectrode ensemble immunosensing for the electrochemical identification of ovalbumin in works of art |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Electrochimica acta |
Abbreviated Journal |
Electrochim Acta |
| Volume |
312 |
Issue |
312 |
Pages |
72-79 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
This research is aimed to the study and application of an electrochemical immunosensor for the detection of ovalbumin (OVA) from egg white (or albumen) used as a binder in some works of art, such as some historical photographic prints and tempera paintings. The immunosensor takes advantage of the interesting biodetection capabilities offered by nanoelectrode ensembles (NEEs). The NEEs used to this aim are prepared by template deposition of gold nanoelectrodes within the pores of track-etched polycarbonate (PC) membranes. The affinity of polycarbonate for proteins is exploited to capture OVA from the aqueous extract obtained by incubation in phosphate buffer of a small sample fragment (<1 mg). The captured protein is reacted selectively with anti-OVA antibody, labelled with glucose oxidase (GOx). In the case of positive response, the addition of the GOx substrate (i.e. glucose) and a suitable redox mediator (a ferrocenyl derivative) reflects in the up rise of an electrocatalytic oxidation current, which depends on the OVA amount captured on the NEE, this amount correlating with OVA concentration in the extract. After optimization, the sensor is successfully applied to identify OVA in photographic prints dating back to the late 19th century, as well as in ancient tempera paintings from the 15th and 18th centuries. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000468595500008 |
Publication Date |
2019-04-29 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0013-4686 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.798 |
Times cited |
2 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 4.798 |
| Call Number |
UA @ admin @ c:irua:159573 |
Serial |
5743 |
| Permanent link to this record |
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| |
| Author |
Bogaerts, A.; Zhang, Q.-Z.; Zhang, Y.-R.; Van Laer, K.; Wang, W. |
| Title |
Burning questions of plasma catalysis: Answers by modeling |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
| Volume |
337 |
Issue |
|
Pages |
3-14 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma catalysis is promising for various environmental, energy and chemical synthesis applications, but the underlying mechanisms are far from understood. Modeling can help to obtain a better insight in these mechanisms. Some burning questions relate to the plasma behavior inside packed bed reactors and whether plasma can penetrate into catalyst pores. In this paper, we try to provide answers to these questions, by means of both fluid modeling and particle-in-cell/Monte Carlo collision simulations. We present a short overview of recent findings obtained in our group by means of modeling, i.e., the enhanced electric field near the contact points and the streamer propagation through the packing in packed bed reactors, as well as the plasma behavior in catalyst pores, to determine the minimum pore size in which plasma streamers can penetrate. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000482179500002 |
Publication Date |
2019-04-24 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0920-5861 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.636 |
Times cited |
7 |
Open Access |
|
| Notes |
University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc”; “CryoEtch” within Horizon2020, 657304 702604 ;We would like to thank H.-H. Kim for performing experiments to validate the modeling of streamer propagation in packed bed reactors. We acknowledge financial support from the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc” and “CryoEtch” within Horizon2020 (Grant Nos. 657304 and 702604). |
Approved |
Most recent IF: 4.636 |
| Call Number |
PLASMANT @ plasmant @c:irua:161775 |
Serial |
5356 |
| Permanent link to this record |
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| |
| Author |
Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A. |
| Title |
Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Oxidative medicine and cellular longevity |
Abbreviated Journal |
Oxid Med Cell Longev |
| Volume |
2019 |
Issue |
|
Pages |
1-11 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000492999000001 |
Publication Date |
2019-06-17 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1942-0900 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.593 |
Times cited |
5 |
Open Access |
OpenAccess |
| Notes |
The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was financially supported by the Research Foundation Flanders (FWO) (grant number 1200219N). |
Approved |
Most recent IF: 4.593 |
| Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:160118 |
Serial |
5180 |
| Permanent link to this record |
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| |
| Author |
Privat-Maldonado, A.; Schmidt, A.; Lin, A.; Weltmann, K.-D.; Wende, K.; Bogaerts, A.; Bekeschus, S. |
| Title |
ROS from Physical Plasmas: Redox Chemistry for Biomedical Therapy |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Oxidative medicine and cellular longevity |
Abbreviated Journal |
Oxid Med Cell Longev |
| Volume |
2019 |
Issue |
|
Pages |
1-29 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Physical plasmas generate unique mixes of reactive oxygen and nitrogen species (RONS or ROS). Only a bit more than a decade ago, these plasmas, operating at body temperature, started to be considered for medical therapy with considerably little mechanistic redox chemistry or biomedical research existing on that topic at that time. Today, a vast body of evidence is available on physical plasma-derived ROS, from their spatiotemporal resolution in the plasma gas phase to sophisticated chemical and biochemical analysis of these species once dissolved in liquids. Data from<italic>in silico</italic>analysis dissected potential reaction pathways of plasma-derived reactive species with biological membranes, and<italic>in vitro</italic>and<italic>in vivo</italic>experiments in cell and animal disease models identified molecular mechanisms and potential therapeutic benefits of physical plasmas. In 2013, the first medical plasma systems entered the European market as class IIa devices and have proven to be a valuable resource in dermatology, especially for supporting the healing of chronic wounds. The first results in cancer patients treated with plasma are promising, too. Due to the many potentials of this blooming new field ahead, there is a need to highlight the main concepts distilled from plasma research in chemistry and biology that serve as a mechanistic link between plasma physics (how and which plasma-derived ROS are produced) and therapy (what is the medical benefit). This inevitably puts cellular membranes in focus, as these are the natural interphase between ROS produced by plasmas and translation of their chemical reactivity into distinct biological responses. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000493001000003 |
Publication Date |
2019-10-08 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
|
| ISSN |
1942-0900 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.593 |
Times cited |
|
Open Access |
|
| Notes |
KW and SB acknowledge funding by the German Federal Ministry of Education and Research (grant numbers 03Z22DN11 and 03Z22DN12). The work of SB is further supported by the European Social Fund (grant number ESF/14-BM-A55-0006). APM and AB acknowledge funding by the Methusalem Project. AL acknowledges funding from the Research Foundation Flanders (grant number 12S9218N). APM thanks Yury Gorbanev for his assistance with the preparation of this review. |
Approved |
Most recent IF: 4.593 |
| Call Number |
PLASMANT @ plasmant @c:irua:163476 |
Serial |
5373 |
| Permanent link to this record |
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| |
| 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. |
| Address |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000461537400035 |
Publication Date |
2019-03-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1932-7447 |
ISBN |
|
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 |
| Permanent link to this record |
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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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000468368800009 |
Publication Date |
2019-05-16 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| 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 |
| Permanent link to this record |
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| |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| 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 |
81 |
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 |
Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Single-layer Janus-type platinum dichalcogenides and their heterostructures |
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 |
7 |
Pages |
4549-4557 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000459836900071 |
Publication Date |
2019-01-24 |
| 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 |
20 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; |
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:158617 |
Serial |
5229 |
| Permanent link to this record |
| |
|
| |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| 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 |
| Permanent link to this record |
| |
|
| |
| Author |
Vermeiren, V.; Bogaerts, A. |
| Title |
Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing |
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 |
29 |
Pages |
17650-17665 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000477785000003 |
Publication Date |
2019-07-25 |
| 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 |
1 |
Open Access |
|
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions. |
Approved |
Most recent IF: 4.536 |
| Call Number |
PLASMANT @ plasmant @c:irua:161621 |
Serial |
5289 |
| Permanent link to this record |
| |
|
| |
| Author |
Borah, R.; Verbruggen, S.W. |
| Title |
Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control |
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 |
50 |
Pages |
30594-30603 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000503919500061 |
Publication Date |
2019-11-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:164530 |
Serial |
5938 |
| Permanent link to this record |
| |
|
| |
| Author |
Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. |
| Title |
Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? |
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 |
43 |
Pages |
26201-26210 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000493865700019 |
Publication Date |
2019-10-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:164664 |
Serial |
6310 |
| Permanent link to this record |
| |
|
| |
| Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
123 |
Issue |
51 |
Pages |
31232-31237 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000505632900050 |
Publication Date |
2019-12-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
| Permanent link to this record |
| |
|
| |
| Author |
Zhang, Y.; Bals, S.; Van Tendeloo, G. |
| Title |
Understanding CeO2-Based Nanostructures through Advanced Electron Microscopy in 2D and 3D |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Particle and particle systems characterization |
Abbreviated Journal |
Part Part Syst Char |
| Volume |
36 |
Issue |
36 |
Pages |
1800287 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Engineering morphology and size of CeO2-based nanostructures on a (sub)nanometer scale will greatly influence their performance; this is because of their high oxygen storage capacity and unique redox properties, which allow faster switching of the oxidation state between Ce4+ and Ce3+. Although tremendous research has been carried out on the shapecontrolled synthesis of CeO2, the characterization of these nanostructures at the atomic scale remains a major challenge and the origin of debate. The rapid developments of aberration-corrected transmission electron microscopy (AC-TEM) have pushed the resolution below 1 Å, both in TEM and in scanning transmission electron microscopy (STEM) mode. At present, not only morphology and structure, but also composition and electronic structure can be analyzed at an atomic scale, even in 3D. This review summarizes recent significant achievements using TEM/ STEM and associated spectroscopic techniques to study CeO2-based nanostructures and related catalytic phenomena. Recent results have shed light on the understanding of the different mechanisms. The potential and limitations, including future needs of various techniques, are discussed with recommendations to facilitate further developments of new and highly efficient CeO2-based nanostructures. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000455414600012 |
Publication Date |
2018-10-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0934-0866 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.474 |
Times cited |
22 |
Open Access |
OpenAccess |
| Notes |
Y.Z. acknowledges financial support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska- Curie grant agreement no. 665501 through a FWO [PEGASUS]2 Marie Skłodowska-Curie fellowship (12U4917N). S.B. acknowledges funding from the European Research Council, ERC grant no. 335078-Colouratom. ; ecas_sara |
Approved |
Most recent IF: 4.474 |
| Call Number |
EMAT @ emat @UA @ admin @ c:irua:156391 |
Serial |
5151 |
| Permanent link to this record |
| |
|
| |
| Author |
Vanrompay, H.; Béché, A.; Verbeeck, J.; Bals, S. |
| Title |
Experimental Evaluation of Undersampling Schemes for Electron Tomography of Nanoparticles |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Particle and particle systems characterization |
Abbreviated Journal |
Part Part Syst Char |
| Volume |
36 |
Issue |
36 |
Pages |
1900096 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
One of the emerging challenges in the field of 3D characterization of nanoparticles by electron tomography is to avoid degradation and deformation of the samples during the acquisition of a tilt series. In order to reduce the required electron dose, various undersampling approaches have been proposed. These methods include lowering the number of 2D projection images, reducing the probe current during the acquisition, and scanning a smaller number of pixels in the 2D images. A comparison is made between these approaches based on tilt series acquired for a gold nanoparticle. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000477679400014 |
Publication Date |
2019-05-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0934-0866 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.474 |
Times cited |
12 |
Open Access |
Not_Open_Access |
| Notes |
H.V. acknowledges financial support by the Research Foundation Flanders (FWO Grant No. 1S32617N). A.B. and J.V. acknowledge FWO project 6093417N “Compressed sensing enabling low dose imaging in STEM.” The authors thank G. González-Rubio, A. Sánchez-Iglesias, and L.M. Liz-Marzán for provision of the samples. |
Approved |
Most recent IF: 4.474 |
| Call Number |
EMAT @ emat @UA @ admin @ c:irua:159986 |
Serial |
5175 |
| Permanent link to this record |
| |
|
| |
| Author |
Miotti Bettanini, A.; Ding, L.; Mithieux, J.-D.; Parrens, C.; Idrissi, H.; Schryvers, D.; Delannay, L.; Pardoen, T.; Jacques, P.J. |
| Title |
Influence of M23C6 dissolution on the kinetics of ferrite to austenite transformation in Fe-11Cr-0.06C stainless steel |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Materials & design |
Abbreviated Journal |
Mater Design |
| Volume |
162 |
Issue |
|
Pages |
362-374 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The design of high-strength martensitic stainless steels requires an accurate control over the stability of undesired phases, like carbides and ferrite, which can hamper strength and ductility. Here, the ferrite to austenite transformation in Fe-11Cr-0.06C has been studied with a combined experimental-modelling approach. Experimental observations of the austenization process indicate that austenite growth proceeds in multiple steps, each one characterized by a different transformation rate. DICTRA based modelling reveals that the dissolution of the M23C6 Cr-rich carbides leads to Cr partitioning between austenite and parent phases, which controls the rate of transformation through (i) a soft-impingement effect and (ii) consequent stabilization of the ferrite, which remains untransformed inside chromium-enriched-zones even after prolonged austenization stage. Slow heating rate and smaller initial particle sizes allow the design of ferrite-free microstructure. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000454128400036 |
Publication Date |
2018-12-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0264-1275 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.364 |
Times cited |
3 |
Open Access |
OpenAccess |
| Notes |
The authors thank Professor Anne-Francoise Gourgues-Lorenzon and Helene Godin, Ecole Nationale Superiore des Mines de Paris (MINES ParisTech) for their fruitful discussions. AMB thanks Stijn Van den broek (Universiteit Antwerpen) for the skillful preparation of TEM samples with FIB. The financial support of CBMM (Companhia Brasileira de Metalurgia e Mineracao) is gratefully acknowledged. L. Delannay is mandated by the FNRS-Belgium. Computational resources have been provided by the supercomputing facilities of the UCLouvain (CISM/UCL) and the Consortium des Equipements de Calcul Intensif en Federation Wallonie Bruxelles (CÉCI) funded by the Fond de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under convention 2.5020.11.; Cbmm; F.r.s.-fnrs, 2.5020.11 ; |
Approved |
Most recent IF: 4.364 |
| Call Number |
EMAT @ emat @UA @ admin @ c:irua:156721 |
Serial |
5161 |
| Permanent link to this record |
| |
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| |
| Author |
Montero-Sistiaga, M.L.; Pourbabak, S.; Van Humbeeck, J.; Schryvers, D.; Vanmeensel, K. |
| Title |
Microstructure and mechanical properties of Hastelloy X produced by HP-SLM (high power selective laser melting) |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Materials & design |
Abbreviated Journal |
Mater Design |
| Volume |
165 |
Issue |
|
Pages |
107598 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In order to increase the production rate during selective laser melting (SLM), a high power laser with a large beam diameter is used to build fully dense Hastelloy X parts. Compared to SLM with a low power and small diameter beam, the productivity was increased from 6 mm3/s to 16 mm3/s, i.e. 2.6 times faster. Besides the productivity benefit, the influence of the use of a high power laser on the rapid solidification microstructure and concomitant material properties is highlighted. The current paper compares the microstructure and tensile properties of Hastelloy X built with low and high power lasers. The use of a high power laser results in wider and shallower melt pools inducing an enhanced morphological and crystallographic texture along the building direction (BD). In addition, the increased heat input results in coarser sub-grains or high density dislocation walls for samples processed with a high power laser. Additionally, the influence of hot isostatic pressing (HIP) as a post-processing technique was evaluated. After HIP, the tensile fracture strain increased as compared to the strain in the as-built state and helped in obtaining competitive mechanical properties as compared to conventionally processed Hastelloy X parts. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000458259300020 |
Publication Date |
2019-01-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0264-1275 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.364 |
Times cited |
15 |
Open Access |
OpenAccess |
| Notes |
This research was supported by the ENGIE Research and Technology Division. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine. S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. |
Approved |
Most recent IF: 4.364 |
| Call Number |
EMAT @ emat @UA @ admin @ c:irua:157469 |
Serial |
5176 |
| Permanent link to this record |
| |
|
| |
| Author |
Ramakers, M.; Heijkers, S.; Tytgat, T.; Lenaerts, S.; Bogaerts, A. |
| Title |
Combining CO2 conversion and N2 fixation in a gliding arc plasmatron |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Journal of CO2 utilization |
Abbreviated Journal |
J Co2 Util |
| Volume |
33 |
Issue |
|
Pages |
121-130 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Industry needs a flexible and efficient technology to convert CO2 into useful products, which fits in the Carbon Capture and Utilization (CCU) philosophy. Plasma technology is intensively being investigated for this purpose. A promising candidate is the gliding arc plasmatron (GAP). Waste streams of CO2 are often not pure and contain N2 as important impurity. Therefore, in this paper we provide a detailed experimental and computational study of the combined CO2 and N2 conversion in a GAP. Is it possible to take advantage of the presence of N2 in the mixture and to combine CO2 conversion with N2 fixation? Our experiments and simulations reveal that N2 actively contributes to the process of CO2 conversion, through its vibrational levels. In addition, NO and NO2 are formed, with concentrations around 7000 ppm, which is slightly too low for valorization, but by improving the reactor design it must be possible to further increase their concentrations. Other NO-based molecules, in particular the strong greenhouse gas N2O, are not formed in the GAP, which is an important result. We also compare our results with those obtained in other plasma reactors to clarify the differences in underlying plasma processes, and to demonstrate the superiority of the GAP. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000487274100013 |
Publication Date |
2019-05-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.292 |
Times cited |
3 |
Open Access |
Not_Open_Access: Available from 23.05.2021
|
| Notes |
Fund for Scientific Research Flanders, G.0383.16N ; Excellence of Science program of the Fund for Scientific Research, G0F9618N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge financial support from the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N) and the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F9618N; EOS ID: 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Finally, we also want to thank Dr. Ramses Snoeckx for the very interesting discussions, and A. Fridman and A. Rabinovich for developing the GAP. |
Approved |
Most recent IF: 4.292 |
| Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159984 |
Serial |
5173 |
| Permanent link to this record |
| |
|
| |
| Author |
Razzokov, J.; Yusupov, M.; Bogaerts, A. |
| Title |
Oxidation destabilizes toxic amyloid beta peptide aggregation |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
9 |
Issue |
1 |
Pages |
5476 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The aggregation of insoluble amyloid beta (Aβ) peptides in the brain is known to trigger the onset of neurodegenerative diseases, such as Alzheimer’s disease. In spite of the massive number of investigations, the underlying mechanisms to destabilize the Aβ aggregates are still poorly understood. Some studies indicate the importance of oxidation to destabilize the Aβ aggregates. In particular, oxidation induced by cold atmospheric plasma (CAP) has demonstrated promising results in eliminating these toxic aggregates. In this paper, we investigate the effect of oxidation on the stability of an Aβ pentamer. By means of molecular dynamics simulations and umbrella sampling, we elucidate the conformational changes of Aβ pentamer in the presence of oxidized residues, and we estimate the dissociation free energy of the terminal peptide out of the pentamer form. The calculated dissociation free energy of the terminal peptide is also found to decrease with increasing oxidation. This indicates that Aβ pentamer aggregation becomes less favorable upon oxidation. Our study contributes to a better insight in one of the potential mechanisms for inhibition of toxic Aβ peptide aggregation, which is considered to be the main culprit to Alzheimer’s disease. |
| Address |
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| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000462990000018 |
Publication Date |
2019-04-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
5 |
Open Access |
OpenAccess |
| Notes |
M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant 1200216N and 1200219N. 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. |
Approved |
Most recent IF: 4.259 |
| Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159367 |
Serial |
5182 |
| Permanent link to this record |
| |
|
| |
| Author |
Idrissi, H.; Ghidelli, M.; Béché, A.; Turner, S.; Gravier, S.; Blandin, J.-J.; Raskin, J.-P.; Schryvers, D.; Pardoen, T. |
| Title |
Atomic-scale viscoplasticity mechanisms revealed in high ductility metallic glass films |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
9 |
Issue |
1 |
Pages |
13426 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The fundamental plasticity mechanisms in thin freestanding Zr65Ni35 metallic glass films are investigated in order to unravel the origin of an outstanding strength/ductility balance. The deformation process is homogenous until fracture with no evidence of catastrophic shear banding. The creep/relaxation behaviour of the films was characterized by on-chip tensile testing, revealing an activation volume in the range 100–200 Å3. Advanced high-resolution transmission electron microscopy imaging and spectroscopy exhibit a very fine glassy nanostructure with well-defined dense Ni-rich clusters embedded in Zr-rich clusters of lower atomic density and a ~2–3 nm characteristic length scale. Nanobeam electron diffraction analysis reveals that the accumulation of plastic deformation at roomtemperature
correlates with monotonously increasing disruption of the local atomic order. These results provide experimental evidences of the dynamics of shear transformation zones activation in metallic glasses. The impact of the nanoscale structural heterogeneities on the mechanical properties including the rate dependent behaviour is discussed, shedding new light on the governing plasticity mechanisms in metallic glasses with initially heterogeneous atomic arrangement. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
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| Language |
|
Wos |
000486139700008 |
Publication Date |
2019-09-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
|
Open Access |
|
| Notes |
H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). This work was supported by the FNRS under Grant PDR – T.0178.19. FWO project G093417N (‘Compressed sensing enabling low dose imaging in transmission electron microscopy’) and Hercules fund ‘Direct electron detector for soft matter TEM’ from Flemish Government are acknowledged. |
Approved |
Most recent IF: 4.259 |
| Call Number |
EMAT @ emat @c:irua:162786 |
Serial |
5375 |
| Permanent link to this record |
| |
|
| |
| Author |
Cordoba, R.; Orus, P.; Jelić, Ž.L.; Sese, J.; Ricardo Ibarra, M.; Guillamon, I.; Vieira, S.; Jose Palacios, J.; Suderow, H.; Milošević, M.V.; Maria De Teresa, J. |
| Title |
Long-range vortex transfer in superconducting nanowires |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
9 |
Issue |
9 |
Pages |
12386 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Under high-enough values of perpendicularly-applied magnetic field and current, a type-II superconductor presents a finite resistance caused by the vortex motion driven by the Lorentz force. To recover the dissipation-free conduction state, strategies for minimizing vortex motion have been intensely studied in the last decades. However, the non-local vortex motion, arising in areas depleted of current, has been scarcely investigated despite its potential application for logic devices. Here, we propose a route to transfer vortices carried by non-local motion through long distances (up to 10 micrometers) in 50 nm-wide superconducting WC nanowires grown by Ga+ Focused Ion Beam Induced Deposition. A giant non-local electrical resistance of 36 Omega has been measured at 2 K in 3 mu m-long nanowires, which is 40 times higher than signals reported for wider wires of other superconductors. This giant effect is accounted for by the existence of a strong edge confinement potential that hampers transversal vortex displacements, allowing the long-range coherent displacement of a single vortex row along the superconducting channel. Experimental results are in good agreement with numerical simulations of vortex dynamics based on the time-dependent Ginzburg-Landau equations. Our results pave the way for future developments on information technologies built upon single vortex manipulation in nano-superconductors. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000482708800004 |
Publication Date |
2019-08-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
13 |
Open Access |
|
| Notes |
; This work was supported by the financial support from Spanish Ministry of Economy and Competitiveness through the projects MAT2015-69725-REDT, MAT2017-82970-C2-1-R and MAT2017-82970-C2-2-R, PIE201760E027, including FEDER funding, FIS2017-84330-R, MDM-2014-0377, FIS2016-80434-P and the Fundacion Ramon Areces, EU ERC (Grant Agreement No. 679080), COST Grant No. CA16128 and STSM Grant from COST Action CA16218, and from regional Gobierno de Aragon (grants E1317R and E2817R) with European Social Fund (Construyendo Europa desde Aragon) and Comunidad de Madrid through project Nanofrontmag-CM (Grant No. S2013/MIT-2850). R.C. acknowledges Juan de la Cierva-Incorporacion 2014 program. Authors strongly acknowledge Laura Casado and Isabel Rivas for TEM sample preparation, Rodrigo Fernandez-Pacheco for TEM experiments and Ruben Valero for the UV lithography process. The microscopy works have been conducted in the “Laboratorio de Microscopias Avanzadas” at “Instituto de Nanociencia de Aragon – Universidad de Zaragoza”. Authors acknowledge the LMA-INA for offering access to their instruments and expertise. Authors would like to acknowledge the use of Servicio General de Apoyo a la Investigacion-SAI, Universidad de Zaragoza, particularly the Servicio de Medidas Fisicas. We also acknowledge the computer resources and assistance provided by the Centro de Computacion Cientifica of the Universidad Autonoma de Madrid. ; |
Approved |
Most recent IF: 4.259 |
| Call Number |
UA @ admin @ c:irua:162868 |
Serial |
5420 |
| Permanent link to this record |
| |
|
| |
| Author |
Castanheiro, A.; Joos, P.; Wuyts, K.; De Wael, K.; Samson, R. |
| Title |
Leaf-deposited semi-volatile organic compounds (SVOCs) : an exploratory study using GCxGC-TOFMS on leaf washing solutions |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
| Volume |
214 |
Issue |
214 |
Pages |
103-110 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Airborne particulate matter (PM) includes semi-volatile organic compounds (SVOCs), which can be deposited on vegetation matrices such as plant leaves. In alternative to air-point measurements or artificial passive substrates, leaf monitoring offers a cost-effective, time-integrating means of assessing local air quality. In this study, leaf washing solutions from ivy (Hedera hibernica) leaves exposed during one-month at different land use classes were explored via comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS). The composition of leaf-deposited SVOCs, corrected for those of unexposed leaves, was compared against routinely monitored pollutants concentrations (PM10, PM2.5, O3, NO2, SO2) measured at co-located air monitoring stations. The first study on leaf-deposited SVOCs retrieved from washing solutions, herein reported, delivered a total of 911 detected compounds. While no significant land use (rural, urban, industrial, traffic, mixed) effects were observed, increasing exposure time (from one to 28 days) resulted in a higher number and diversity of SVOCs, suggesting cumulative time-integration to be more relevant than local source variations between sites. After one day, leaf-deposited SVOCs were mainly due to alcohols, N-containing compounds, carboxylic acids, esters and lactones, while ketones, diketones and hydrocarbons compounds gained relevance after one week, and phenol compounds after one month. As leaf-deposited SVOCs became overall more oxidized throughout exposure time, SVOCs transformation or degradation at the leaf surface is suggested to be an important phenomenon. This study confirmed the applicability of GCxGC-TOFMS to analyze SVOCs from leaf washing solutions, further research should include validation of the methodology and comparison with atmospheric organic pollutants. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000449891300013 |
Publication Date |
2018-09-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0045-6535; 1879-1298 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.208 |
Times cited |
|
Open Access |
|
| Notes |
; The authors thank the Flemish Environment Agency (VMM) for their collaboration and air quality data; Sam Dekkers and Jonathan Van Waeyenbergh for their help with sample collection. The study was performed using a study set-up funded by the Special Research Fund of the University of Antwerp (KPBOF 2014, no. FFB 140090 'Tree leaf surface properties as dynamic drivers of particulate matter-leaf interaction and phyllosphere microbial communities'). A.C. acknowledges the Research Foundation Flanders (FWO) for her SB PhD fellowship. ; |
Approved |
Most recent IF: 4.208 |
| Call Number |
UA @ admin @ c:irua:153509 |
Serial |
5692 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Stampfl, C.; Shayesteh, S.F.; Peeters, F.M. |
| Title |
Exploiting the novel electronic and magnetic structure of C3Nvia functionalization and conformation |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Advanced Electronic Materials |
Abbreviated Journal |
Adv Electron Mater |
| Volume |
5 |
Issue |
5 |
Pages |
1900459 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
2D polyaniline, C3N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C3N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of adsorbed hydrogen and oxygen, and the effect of strain, are investigated. Among other interesting phenomena, for hydrogen adsorption, a semiconductor-to-topological insulator transition, where two Dirac-points appear around the Fermi level, as well as ferromagnetic ordering for both hydrogen and oxygen functionalization, is identified. Considering C3N nanoribbons, adsorption of H leads to significant changes in the electronic properties, such as transforming the structures from semiconductor to metallic. Furthermore, investigating the effect of strain on the physical properties, it is found that the band gap can be significantly altered and controlled. The present findings predict that a wide variation in the magnetic and electronic structure of C3N can be achieved by adatom functionalization and conformation indicating its high potential for use in various technological applications, ranging from catalysis, energy storage, and nanoelectronic devices. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000486528200001 |
Publication Date |
2019-09-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2199-160x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.193 |
Times cited |
39 |
Open Access |
|
| Notes |
; This work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). In addition, we acknowledge the OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.193 |
| Call Number |
UA @ admin @ c:irua:162790 |
Serial |
5414 |
| Permanent link to this record |
| |
|
| |
| Author |
Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. |
| Title |
Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
8 |
Pages |
4117-4121 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000461722500001 |
Publication Date |
2019-01-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 31.01.2020
|
| Notes |
H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:157688 |
Serial |
5167 |
| Permanent link to this record |
| |
|
| |
| Author |
Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J. |
| Title |
Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1-xSrxCoO3-\delta perovskite composite electrodes |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
6 |
Pages |
3327-3338 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000459584900049 |
Publication Date |
2019-01-18 |
| 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 |
5 |
Open Access |
OpenAccess |
| Notes |
; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:158625 |
Serial |
5244 |
| Permanent link to this record |
| |
|
| |
| Author |
Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. |
| Title |
A systematic study of various 2D materials in the light of defect formation and oxidation |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
3 |
Pages |
1089-1099 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000456147000009 |
Publication Date |
2018-12-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:156715 |
Serial |
5267 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. |
| Title |
Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
37 |
Pages |
21070-21083 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using first-principles calculations the effect of topological defects, vacancies, Stone-Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated. Vacancy defects introduce localized states near the Fermi level and a local magnetic moment. While pristine C3N is an indirect semiconductor with a 0.4 eV band gap, with substitution of O, S and Si atoms for C, it remains a semiconductor with a band gap in the range 0.25-0.75 eV, while it turns into a metal with H, Cl, B, P, Li, Na, K, Be and Mg substitution. With F substitution, it becomes a dilute-magnetic semiconductor, while with Ca substitution it is a ferromagnetic-metal. When replacing the N host atom, C3N turns into: a metal (H, O, S, C, Si, P, Li and Be), ferromagnetic-metal (Mg), half-metal (Ca) and spin-glass semiconductor (Na and K). Moreover, the effects of charging and strain on the electronic properties of Na atom substitution in C3N are investigated. We found that the magnetic moment decreases or increases depending on the type and size of strain (tensile or compression). Our study shows how the band gap and magnetism in monolayer C3N can be tuned by introducing defects and atom substitution. The so engineered C3N can be a good candidate for future low dimensional devices. |
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Wos |
000489984200050 |
Publication Date |
2019-09-09 |
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| ISSN |
1463-9076; 1463-9084 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
59 |
Open Access |
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| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:163732 |
Serial |
5418 |
| Permanent link to this record |
