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Author Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V.
  Title Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties Type A1 Journal article
  Year 2020 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 22 Issue 11 Pages 6418-6433
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000523409400037 Publication Date 2020-02-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.3 Times cited 17 Open Access
  Notes ; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved (up) Most recent IF: 3.3; 2020 IF: 4.123
  Call Number UA @ admin @ c:irua:168617 Serial 6504
Permanent link to this record
 
 
Author Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D.
  Title First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate Type A1 Journal article
  Year 2020 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 22 Issue 27 Pages 15354-15364
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000549894000018 Publication Date 2020-06-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.3 Times cited 18 Open Access
  Notes ; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; Approved (up) Most recent IF: 3.3; 2020 IF: 4.123
  Call Number UA @ admin @ c:irua:171235 Serial 6522
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Author Dillen, A.; Vandezande, W.; Daems, D.; Lammertyn, J.
  Title Unraveling the effect of the aptamer complementary element on the performance of duplexed aptamers : a thermodynamic study Type A1 Journal article
  Year 2021 Publication Analytical And Bioanalytical Chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 413 Issue 19 Pages 4739-4750
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract Duplexed aptamers (DAs) are widespread aptasensor formats that simultaneously recognize and signal the concentration of target molecules. They are composed of an aptamer and aptamer complementary element (ACE) which consists of a short oligonucleotide that partially inhibits the aptamer sequence. Although the design principles to engineer DAs are straightforward, the tailored development of DAs for a particular target is currently based on trial and error due to limited knowledge of how the ACE sequence affects the final performance of DA biosensors. Therefore, we have established a thermodynamic model describing the influence of the ACE on the performance of DAs applied in equilibrium assays and demonstrated that this relationship can be described by the binding strength between the aptamer and ACE. To validate our theoretical findings, the model was applied to the 29-mer anti-thrombin aptamer as a case study, and an experimental relation between the aptamer-ACE binding strength and performance of DAs was established. The obtained results indicated that our proposed model could accurately describe the effect of the ACE sequence on the performance of the established DAs for thrombin detection, applied for equilibrium assays. Furthermore, to characterize the binding strength between the aptamer and ACEs evaluated in this work, a set of fitting equations was derived which enables thermodynamic characterization of DNA-based interactions through thermal denaturation experiments, thereby overcoming the limitations of current predictive software and chemical denaturation experiments. Altogether, this work encourages the development, characterization, and use of DAs in the field of biosensing.
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  Corporate Author Thesis
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  Language Wos 000659366300001 Publication Date 2021-06-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642; 1618-2650 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited Open Access Not_Open_Access
  Notes Approved (up) Most recent IF: 3.431
  Call Number UA @ admin @ c:irua:179163 Serial 8713
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Author Martens, T.; Bogaerts, A.; Brok, W.; van Dijk, J.
  Title Computer simulations of a dielectric barrier discharge used for analytical spectrometry Type A1 Journal article
  Year 2007 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 388 Issue 8 Pages 1583-1594
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Berlin Editor
  Language Wos 000248373300005 Publication Date 2007-04-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642;1618-2650; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 28 Open Access
  Notes Approved (up) Most recent IF: 3.431; 2007 IF: 2.867
  Call Number UA @ lucian @ c:irua:65036 Serial 466
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Author Jaroszewicz, J.; de Nolf, W.; Janssens, K.; Michalski, A.; Falkenberg, G.
  Title Advantages of combined mu-XRF and mu-XRD for phase characterization of Ti-B-C ceramics compared with conventional X-ray diffraction Type A1 Journal article
  Year 2008 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 391 Issue 4 Pages 1129-1133
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000256088700005 Publication Date 2008-05-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 7 Open Access
  Notes Approved (up) Most recent IF: 3.431; 2008 IF: 3.328
  Call Number UA @ admin @ c:irua:69317 Serial 5459
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Author Cagno, S.; Janssens, K.; Mendera, M.
  Title Compositional analysis of Tuscan glass samples: in search of raw materials fingerprints Type A1 Journal article
  Year 2008 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 391 Issue 4 Pages 1389-1395
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000256088700035 Publication Date 2008-02-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 26 Open Access
  Notes Approved (up) Most recent IF: 3.431; 2008 IF: 3.328
  Call Number UA @ admin @ c:irua:69320 Serial 5545
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Author Janssens, K.; van Espen, P.; Van 't dack, L.
  Title Euroanalysis 14: the European Conference on Analytical Chemistry Type Editorial
  Year 2008 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 391 Issue 4 Pages 1107-1108
  Keywords Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000256088700001 Publication Date 2008-05-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.431 Times cited Open Access
  Notes Approved (up) Most recent IF: 3.431; 2008 IF: 3.328
  Call Number UA @ admin @ c:irua:69316 Serial 5608
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Author Bugani, S.; Camaiti, M.; Morselli, L.; Van de Casteele, E.; Janssens, K.
  Title Investigating morphological changes in treated vs. untreated stone building materials by x-ray micro-CT Type A1 Journal article
  Year 2008 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 391 Issue 4 Pages 1343-1350
  Keywords A1 Journal article; Vision lab; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000256088700030 Publication Date 2008-03-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 25 Open Access
  Notes Approved (up) Most recent IF: 3.431; 2008 IF: 3.328
  Call Number UA @ admin @ c:irua:69319 Serial 5673
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Author Bugani, S.; Modugno, F.; Lucejko, J.J.; Giachi, G.; Cagno, S.; Cloetens, P.; Janssens, K.; Morselli, L.
  Title Study on the impregnation of archaeological waterlogged wood with consolidation treatments using synchrotron radiation microtomography Type A1 Journal article
  Year 2009 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 395 Issue 7 Pages 1977-1985
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract In favourable conditions of low temperature and low oxygen concentration, archaeological waterlogged wooden artefacts, such as shipwrecks, can survive with a good state of preservation. Nevertheless, anaerobic bacteria can considerably degrade waterlogged wooden objects with a significant loss in polysaccharidic components. Due to these decay processes, wood porosity and water content increase under ageing. In such conditions, the conservation treatments of archaeological wooden artefacts often involve the replacement of water with substances which fill the cavities and help to prevent collapse and stress during drying. The treatments are very often expensive and technically difficult, and their effectiveness very much depends on the chemical and physical characteristics of the substances used for impregnation. Also important are the degree of cavity-filling, penetration depth and distribution in the structure of the wood. In this study, the distribution in wood cavities of some mixtures based on polyethylene glycols and colophony, used for the conservation of waterlogged archaeological wood, was investigated using synchrotron radiation X-ray computed microtomography (SR-A mu CT). This non-destructive imaging technique was useful for the study of the degraded waterlogged wood and enabled us to visualise the morphology of the wood and the distribution of the materials used in the wood treatments. The study has shown how deposition is strictly related to the dimension of the wooden cavities. The work is currently proceeding with the comparison of synchrotron observations with the data of the solutions viscosity and with those of the properties imparted to the wood by the treatments.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000272017000005 Publication Date 2009-09-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 30 Open Access
  Notes Approved (up) Most recent IF: 3.431; 2009 IF: 3.480
  Call Number UA @ admin @ c:irua:94493 Serial 5853
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Author Terzano, R.; Alfeld, M.; Janssens, K.; Vekemans, B.; Schoonjans, T.; Vincze, L.; Tomasi, N.; Pinton, R.; Cesco, S.
  Title Spatially resolved (semi)quantitative determination of iron (Fe) in plants by means of synchrotron micro X-ray fluorescence Type A1 Journal article
  Year 2013 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 405 Issue 10 Pages 3341-3350
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract Iron (Fe) is an essential element for plant growth and development; hence determining Fe distribution and concentration inside plant organs at the microscopic level is of great relevance to better understand its metabolism and bioavailability through the food chain. Among the available microanalytical techniques, synchrotron mu-XRF methods can provide a powerful and versatile array of analytical tools to study Fe distribution within plant samples. In the last years, the implementation of new algorithms and detection technologies has opened the way to more accurate (semi)quantitative analyses of complex matrices like plant materials. In this paper, for the first time the distribution of Fe within tomato roots has been imaged and quantified by means of confocal mu-XRF and exploiting a recently developed fundamental parameter-based algorithm. With this approach, Fe concentrations ranging from few hundreds of ppb to several hundreds of ppm can be determined at the microscopic level without cutting sections. Furthermore, Fe (semi)quantitative distribution maps were obtained for the first time by using two opposing detectors to collect simultaneously the XRF radiation emerging from both sides of an intact cucumber leaf.
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  Language Wos 000316338700033 Publication Date 2013-02-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited 27 Open Access
  Notes ; Research was supported by grants from Italian MIUR (FIRB-Programma “Futuro in Ricerca”) and Free University of Bolzano (TN5046 and TN5056). Synchrotron experiments at HASY-LAB were financially supported by the European Community Research Infrastructure Action under the FP6 “Structuring the European Research Area” Program I (Integrating Activity on Synchrotron and Free Electron Laser Science; project: contract RII3-CT-2004-506008). Matthias Alfeld receives a Ph.D. fellowship of the Research Foundation-Flanders (FWO). We thank Karen Rickers-Appel for her scientific and technical support in obtaining the experimental data at Beamline L (HASYLAB, DESY, Hamburg, Germany). ; Approved (up) Most recent IF: 3.431; 2013 IF: 3.578
  Call Number UA @ admin @ c:irua:108261 Serial 5838
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Author Zhang, Q.-Z.; Wang, W.Z.; Thille, C.; Bogaerts, A.
  Title H2S Decomposition into H2 and S2 by Plasma Technology: Comparison of Gliding Arc and Microwave Plasma Type A1 Journal article
  Year 2020 Publication Plasma Chemistry And Plasma Processing Abbreviated Journal Plasma Chem Plasma P
  Volume 40 Issue 5 Pages 1163-1187
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We studied hydrogen sulfide (H2S) decomposition into hydrogen (H2) and sulfur (S2) in a gliding arc plasmatron (GAP) and microwave (MW) plasma by a combination of 0D and 2D models. The conversion, energy efficiency, and plasma distribution are examined for different discharge conditions, and validated with available experiments from literature. Furthermore, a comparison is made between GAP and MW plasma. The GAP operates at atmospheric pressure, while the MW plasma experiments to which comparison is made were performed at reduced pressure. Indeed, the MW discharge region becomes very much contracted near atmospheric pressure, at the conditions under study, as revealed by our 2D model. The models predict that thermal reactions play the most important role in H2S decomposition in both plasma types. The GAP has a higher energy efficiency but lower conversion than the MW plasma at their typical conditions. When compared at the same conversion, the GAP exhibits a higher energy efficiency and lower energy cost than the MW plasma.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000543012200001 Publication Date 2020-06-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.6 Times cited Open Access
  Notes This work was supported by the Scientific Research Foundation from Dalian University of Technology, DUT19RC(3)045. We gratefully acknowledge T. Godfroid (Materia Nova) for sharing the experimental data about the MW plasma. 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. Approved (up) Most recent IF: 3.6; 2020 IF: 2.355
  Call Number PLASMANT @ plasmant @c:irua:172490 Serial 6409
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Author Bogaerts, A.
  Title Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work Type A1 Journal Article
  Year 2023 Publication Plasma Chemistry and Plasma Processing Abbreviated Journal Plasma Chem Plasma Process
  Volume 43 Issue 6 Pages 1281-1285
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
  Abstract n/a
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 001110371000001 Publication Date 2023-11-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.6 Times cited Open Access Not_Open_Access
  Notes n/a Approved (up) Most recent IF: 3.6; 2023 IF: 2.355
  Call Number PLASMANT @ plasmant @c:irua:201387 Serial 8969
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Author Lin, A.; Gromov, M.; Nikiforov, A.; Smits, E.; Bogaerts, A.
  Title Characterization of Non-Thermal Dielectric Barrier Discharges for Plasma Medicine: From Plastic Well Plates to Skin Surfaces Type A1 Journal Article
  Year 2023 Publication Plasma Chemistry and Plasma Processing Abbreviated Journal Plasma Chem Plasma Process
  Volume 43 Issue 6 Pages 1587-1612
  Keywords A1 Journal Article; Non-thermal plasma · Plasma medicine · Dielectric barrier discharge · Plasma diagnostics · Plasma surface interaction · In situ plasma monitoring; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
  Abstract technologies have been expanding, and one of the most exciting and rapidly growing

applications is in biology and medicine. Most biomedical studies with DBD plasma systems are performed in vitro, which include cells grown on the surface of plastic well plates, or in vivo, which include animal research models (e.g. mice, pigs). Since many DBD systems use the biological target as the secondary electrode for direct plasma generation and treatment, they are sensitive to the surface properties of the target, and thus can be altered based on the in vitro or in vivo system used. This could consequently affect biological response from plasma treatment. Therefore, in this study, we investigated the DBD plasma behavior both in vitro (i.e. 96-well flat bottom plates, 96-well U-bottom plates, and 24-well flat bottom plates), and in vivo (i.e. mouse skin). Intensified charge coupled device (ICCD) imaging was performed and the plasma discharges were visually distinguishable between the different systems. The geometry of the wells did not affect DBD plasma generation for low application distances (≤ 2 mm), but differentially affected plasma uniformity on the bottom of the well at greater distances. Since DBD plasma treatment in vitro is rarely performed in dry wells for plasma medicine experiments, the effect of well wetness was also investigated. In all in vitro cases, the uniformity of the DBD plasma was affected when comparing wet versus dry wells, with the plasma in the wide-bottom wells appearing the most similar to plasma generated on mouse skin. Interestingly, based on quantification of ICCD images, the DBD plasma intensity per surface area demonstrated an exponential one-phase decay with increasing application distance, regardless of the in vitro or in vivo system. This trend is similar to that of the energy per pulse of plasma, which is used to determine the total plasma treatment energy for biological systems. Optical emission spectroscopy performed on the plasma revealed similar trends in radical species generation between the plastic well plates and mouse skin. Therefore, taken together, DBD plasma intensity per surface area may be a valuable parameter to be used as a simple method for in situ monitoring during biological treatment and active plasma treatment control, which can be applied for in vitro and in vivo systems.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 001072607700001 Publication Date 2023-09-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.6 Times cited Open Access Not_Open_Access
  Notes This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (A. L.), G044420N (A. L. and A. B.), and G033020N (A.B.). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER). Approved (up) Most recent IF: 3.6; 2023 IF: 2.355
  Call Number PLASMANT @ plasmant @c:irua:200285 Serial 8970
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Author Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D.
  Title Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties Type A1 Journal article
  Year 2022 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 126 Issue 3 Pages 1513-1522
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000744909200001 Publication Date 2022-01-27
  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 3.7 Times cited 12 Open Access OpenAccess
  Notes H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB Approved (up) Most recent IF: 3.7
  Call Number EMAT @ emat @c:irua:185454 Serial 6953
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Author Nematollahi, P.; Neyts, E.C.
  Title Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies Type A1 Journal article
  Year 2022 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 126 Issue 34 Pages 14460-14469
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000859545200001 Publication Date 2022-08-17
  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
  Impact Factor 3.7 Times cited Open Access OpenAccess
  Notes Approved (up) Most recent IF: 3.7
  Call Number UA @ admin @ c:irua:191469 Serial 7268
Permanent link to this record
 
 
Author dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M.
  Title Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging Type A1 Journal article
  Year 2022 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 126 Issue 45 Pages 19519-19531
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000883021700001 Publication Date 2022-11-04
  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 3.7 Times cited 10 Open Access Not_Open_Access
  Notes The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . Approved (up) Most recent IF: 3.7
  Call Number UA @ admin @ c:irua:192104 Serial 7311
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
  Title Lipid Oxidation: Role of Membrane Phase-Separated Domains Type A1 Journal Article
  Year 2021 Publication Journal Of Chemical Information And Modeling Abbreviated Journal J Chem Inf Model
  Volume 61 Issue 6 Pages 2857-2868
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
  Abstract Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000669541400034 Publication Date 2021-06-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1549-9596 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.76 Times cited Open Access OpenAccess
  Notes Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. Approved (up) Most recent IF: 3.76
  Call Number PLASMANT @ plasmant @c:irua:179766 Serial 6806
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Author Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
  Title Conformational analysis of TMC114, a novel HIV-1 protease inhibitor Type A1 Journal article
  Year 2008 Publication Journal of Chemical Information and Modeling Abbreviated Journal J Chem Inf Model
  Volume 48 Issue 1 Pages 99-108
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000252713700009 Publication Date 2008-01-04
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1549-9596;1549-960X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.76 Times cited 13 Open Access
  Notes Approved (up) Most recent IF: 3.76; 2008 IF: 3.643
  Call Number UA @ lucian @ c:irua:67463 Serial 491
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Author Van Alphen, S.; Vermeiren, V.; Butterworth, T.; van den Bekerom, D.C.M.; van Rooij, G.J.; Bogaerts, A.
  Title Power Pulsing To Maximize Vibrational Excitation Efficiency in N2Microwave Plasma: A Combined Experimental and Computational Study Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 3 Pages 1765-1779
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Plasma is gaining increasing interest for N2 fixation, being a flexible, electricity-driven alternative for the current conventional fossil fuel-based N2 fixation processes. As the vibrational-induced dissociation of N2 is found to be an energy-efficient pathway to acquire atomic N for the fixation processes, plasmas that are in vibrational nonequilibrium seem promising for this application. However, an important challenge in using nonequilibrium plasmas lies in preventing vibrational−translational (VT) relaxation processes, in which vibrational energy crucial for N2 dissociation is lost to gas heating. We present here both experimental and modeling results for the vibrational and gas temperature in a microsecond-pulsed microwave (MW) N2 plasma, showing how power pulsing can suppress this unfavorable VT relaxation and achieve a maximal vibrational nonequilibrium. By means of our kinetic model, we demonstrate that pulsed plasmas take advantage of the long time scale on which VT processes occur, yielding a very pronounced nonequilibrium over the whole N2 vibrational ladder. Additionally, the effect of pulse parameters like the pulse frequency and pulse width are investigated, demonstrating that the advantage of pulsing to inhibit VT relaxation diminishes for high pulse frequencies (around 7000 kHz) and long power pulses (above 400 μs). Nevertheless, all regimes studied here demonstrate a clear vibrational nonequilibrium while only requiring a limited power-on time, and thus, we may conclude that a pulsed plasma seems very interesting for energyefficient vibrational excitation.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000509438600001 Publication Date 2020-01-23
  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 3.7 Times cited Open Access
  Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, 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. Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:165586 Serial 5443
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Author Choukroun, D.; Daems, N.; Kenis, T.; Van Everbroeck, T.; Hereijgers, J.; Altantzis, T.; Bals, S.; Cool, P.; Breugelmans, T.
  Title Bifunctional nickel-nitrogen-doped-carbon-supported copper electrocatalyst for CO2 reduction Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 124 Pages 1369-1381
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Applied Electrochemistry & Catalysis (ELCAT)
  Abstract Bifunctionality is a key feature of many industrial catalysts, supported metal clusters and particles in particular, and the development of such catalysts for the CO2 reduction reaction (CO2RR) to hydrocarbons and alcohols is gaining traction in light of recent advancements in the field. Carbon-supported Cu nanoparticles are suitable candidates for integration in the state-of-the-art reaction interfaces, and here, we propose, synthesize, and evaluate a bifunctional Ni–N-doped-C-supported Cu electrocatalyst, in which the support possesses active sites for selective CO2 conversion to CO and Cu nanoparticles catalyze either the direct CO2 or CO reduction to hydrocarbons. In this work, we introduce the scientific rationale behind the concept, its applicability, and the challenges with regard to the catalyst. From the practical aspect, the deposition of Cu nanoparticles onto carbon black and Ni–N–C supports via an ammonia-driven deposition precipitation method is reported and explored in more detail using X-ray diffraction, thermogravimetric analysis, and hydrogen temperature-programmed reduction. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy-dispersive X-ray spectroscopy (EDXS) give further evidence of the presence of Cu-containing nanoparticles on the Ni–N–C supports while revealing an additional relationship between the nanoparticle’s composition and the electrode’s electrocatalytic performance. Compared to the benchmark carbon black-supported Cu catalysts, Ni–N–C-supported Cu delivers up to a 2-fold increase in the partial C2H4 current density at −1.05 VRHE (C1/C2 = 0.67) and a concomitant 10-fold increase of the CO partial current density. The enhanced ethylene production metrics, obtained by virtue of the higher intrinsic activity of the Ni–N–C support, point out toward a synergistic action between the two catalytic functionalities.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000508467700015 Publication Date 2020-01-07
  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 3.7 Times cited 24 Open Access OpenAccess
  Notes ; N.D. acknowledges sponsoring from the research foundation of Flanders (FWO) in the frame of a postdoctoral grant (12Y3919N N.D.). J.H. greatly acknowledges the Research Foundation Flanders (FWO) for support through a postdoctoral fellowship (28761). T.V.E. and P.C. acknowledge financial support from the EU-Partial-PGMs project (H2020NMP-686086). The authors also acknowledge financial support from the university research fund (BOF-GOA PS ID No. 33928). ; Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number UA @ admin @ c:irua:165326 Serial 6286
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Author Heijkers, S.; Aghaei, M.; Bogaerts, A.
  Title Plasma-Based CH4Conversion into Higher Hydrocarbons and H2: Modeling to Reveal the Reaction Mechanisms of Different Plasma Sources Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 13 Pages 7016-7030
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Plasma is gaining interest for CH4 conversion into higher hydrocarbons and H2. However, the performance in terms of conversion and selectivity toward different hydrocarbons is different for different plasma types, and the underlying mechanisms are not yet fully understood. Therefore, we study here these mechanisms in different plasma sources, by means of a chemical kinetics model. The model is first validated by comparing the calculated conversions and hydrocarbon/H2 selectivities with experimental results in these different plasma types and over a wide range of specific energy input (SEI) values. Our model predicts that vibrational−translational nonequilibrium is negligible in all CH4 plasmas investigated, and instead, thermal conversion is important. Higher gas temperatures also lead to a more selective production of unsaturated hydrocarbons (mainly C2H2) due to neutral dissociation of CH4 and subsequent dehydrogenation processes, while three-body recombination reactions into saturated hydrocarbons (mainly C2H6, but also higher hydrocarbons) are dominant in low temperature plasmas.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000526328500007 Publication Date 2020-04-02
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.7 Times cited Open Access OpenAccess
  Notes Universiteit Antwerpen; Vlaamse regering; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; We acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant No. G.0383.16N), the Methusalem Grant, and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182 − SCOPE ERC Synergy project). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:168096 Serial 6358
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Author Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
  Title Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 12 Pages 6747-6755
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000526396900030 Publication Date 2020-03-26
  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 3.7 Times cited Open Access
  Notes Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:168606 Serial 6361
Permanent link to this record
 
 
Author Borah, R.; Verbruggen, S.W.
  Title Silver–Gold Bimetallic Alloy versus Core–Shell Nanoparticles: Implications for Plasmonic Enhancement and Photothermal Applications Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume Issue Pages acs.jpcc.0c02630
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Bimetallic plasmonic nanoparticles enable tuning of the optical response and chemical stability by variation of the composition. The present numerical simulation study compares Ag–Au alloy, Ag@Au core–shell, and Au@Ag core–shell bimetallic plasmonic nanoparticles of both spherical and anisotropic (nanotriangle and nanorods) shapes. By studying both spherical and anisotropic (with LSPR in the near-infrared region) shapes, cases with and without interband transitions of Au can be decoupled. Explicit comparisons are facilitated by numerical models supported by careful validation and examination of optical constants of Au–Ag alloys reported in the literature. Although both Au–Ag core–shell and alloy nanoparticles exhibit an intermediary optical response between that of pure Ag and Au nanoparticles, there are noticeable differences in the spectral characteristics. Also, the effect of the bimetallic constitution in anisotropic nanoparticles is starkly different from that in spherical nanoparticles due to the absence of Au interband transitions in the former case. In general, the improved chemical stability of Ag nanoparticles by incorporation of Au comes with a cost of reduction in plasmonic enhancement, also applicable to anisotropic nanoparticles with a weaker effect. A photothermal heat transfer study confirms that increased absorption by the incorporation of Au in spherical Ag nanoparticles also results in an increased steady-state temperature. On the other hand, anisotropic nanoparticles are inherently better absorbers and hence better photothermal sources, and their photothermal properties are apparently not strongly affected by the incorporation of one metal in the other. This study of the optical/spectral and photothermal characteristics of bimetallic Au–Ag alloy versus core–shell nanoparticles provides detailed physical insight for development of new taylor-made plasmonic nanostructures.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000538758700039 Publication Date 2020-05-19
  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 3.7 Times cited Open Access
  Notes Universiteit Antwerpen, DOCPRO4 Rituraj Borah ; Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number DuEL @ duel @c:irua:169223 Serial 6367
Permanent link to this record
 
 
Author Borah, R.; Verbruggen, S.W.
  Title Silver–Gold Bimetallic Alloy versus Core–Shell Nanoparticles: Implications for Plasmonic Enhancement and Photothermal Applications Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume Issue Pages acs.jpcc.0c02630
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Bimetallic plasmonic nanoparticles enable tuning of the optical response and chemical stability by variation of the composition. The present numerical simulation study compares Ag–Au alloy, Ag@Au core–shell, and Au@Ag core–shell bimetallic plasmonic nanoparticles of both spherical and anisotropic (nanotriangle and nanorods) shapes. By studying both spherical and anisotropic (with LSPR in the near-infrared region) shapes, cases with and without interband transitions of Au can be decoupled. Explicit comparisons are facilitated by numerical models supported by careful validation and examination of optical constants of Au–Ag alloys reported in the literature. Although both Au–Ag core–shell and alloy nanoparticles exhibit an intermediary optical response between that of pure Ag and Au nanoparticles, there are noticeable differences in the spectral characteristics. Also, the effect of the bimetallic constitution in anisotropic nanoparticles is starkly different from that in spherical nanoparticles due to the absence of Au interband transitions in the former case. In general, the improved chemical stability of Ag nanoparticles by incorporation of Au comes with a cost of reduction in plasmonic enhancement, also applicable to anisotropic nanoparticles with a weaker effect. A photothermal heat transfer study confirms that increased absorption by the incorporation of Au in spherical Ag nanoparticles also results in an increased steady-state temperature. On the other hand, anisotropic nanoparticles are inherently better absorbers and hence better photothermal sources, and their photothermal properties are apparently not strongly affected by the incorporation of one metal in the other. This study of the optical/spectral and photothermal characteristics of bimetallic Au–Ag alloy versus core–shell nanoparticles provides detailed physical insight for development of new taylor-made plasmonic nanostructures.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000538758700039 Publication Date 2020-05-19
  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 3.7 Times cited Open Access
  Notes Universiteit Antwerpen, DOCPRO4 Rituraj Borah ; Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number DuEL @ duel @c:irua:169223 Serial 6368
Permanent link to this record
 
 
Author Vermeiren, V.; Bogaerts, A.
  Title Plasma-Based CO2Conversion: To Quench or Not to Quench? Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 34 Pages 18401-18415
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely affects the performance. Therefore, we examine the effect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy efficiency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low specific energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the effects of quenching at different plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the final CO2 conversion. We also investigate the effect of different quenching cooling rates on the CO2 conversion and energy efficiency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000566481000003 Publication Date 2020-08-27
  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 3.7 Times cited Open Access OpenAccess
  Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; This research was supported by the FWO project (grant no. G.0383.16N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182SCOPE ERC Synergy project). 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. Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:172052 Serial 6407
Permanent link to this record
 
 
Author van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A.
  Title Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 42 Pages 22871-22883
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
  Abstract Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000585970300002 Publication Date 2020-10-22
  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 3.7 Times cited Open Access OpenAccess
  Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182-SCOPE ERC Synergy project). The 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. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:173587 Serial 6428
Permanent link to this record
 
 
Author Michiels, R.; Engelmann, Y.; Bogaerts, A.
  Title Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 47 Pages 25859-25872
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
  Abstract We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000595545800023 Publication Date 2020-11-25
  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 3.7 Times cited Open Access Not_Open_Access: Available from 15.07.2021
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number PLASMANT @ plasmant @c:irua:173864 Serial 6443
Permanent link to this record
 
 
Author Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D.
  Title Assessment of sulfur-functionalized MXenes for li-ion battery applications Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 39 Pages 21293-21304
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000577151900008 Publication Date 2020-09-01
  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 3.7 Times cited 24 Open Access
  Notes ; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number UA @ admin @ c:irua:172693 Serial 6452
Permanent link to this record
 
 
Author Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W.
  Title Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 124 Issue 11 Pages 6472-6478
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000526396000067 Publication Date 2020-02-21
  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 3.7 Times cited 2 Open Access
  Notes ; ; Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number UA @ admin @ c:irua:168625 Serial 6528
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Author Albrecht, W.; Bals, S.
  Title Fast Electron Tomography for Nanomaterials Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume Issue Pages acs.jpcc.0c08939
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Electron tomography (ET) has become a well-established technique to visualize nanomaterials in three dimensions. A vast richness in information can be gained by ET, but the conventional acquisition of a tomography series is an inherently slow process on the order of 1 h. The slow acquisition limits the applicability of ET for monitoring dynamic processes or visualizing nanoparticles, which are sensitive to the electron beam. In this Perspective, we summarize recent work on the development of emerging experimental and computational schemes to enhance the data acquisition process. We particularly focus on the application of these fast ET techniques for beam-sensitive materials and highlight insight into dynamic transformations of nanoparticles under external stimuli, which could be gained by fast in situ ET. Moreover, we discuss challenges and possible solutions for simultaneously increasing the speed and quality of fast ET.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000608876900003 Publication Date 2020-11-27
  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 3.7 Times cited 26 Open Access OpenAccess
  Notes H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 815128 ; The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grant No. 815128-REALNANO) and the European Commission (EUSMI). The authors furthermore acknowledge funding from the European Union’s Horizon 2020 research and innovation program, ESTEEM3. The authors also acknowledge contributions from all co-workers that have contributed over the years: J. Batenburg and co-workers, A. Béché, E. Bladt, L. Liz-Marzán and co-workers, H. Pérez Garza and co-workers, A. Skorikov, S. Skrabalak and co-workers, S. Van Aert, A. van Blaaderen and co-workers, H. Vanrompay, and J. Verbeeck.; sygma Approved (up) Most recent IF: 3.7; 2020 IF: 4.536
  Call Number EMAT @ emat @c:irua:173965 Serial 6656
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