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Author Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M.
Title Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap Type A1 Journal article
Year 2021 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume Issue Pages (up)
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000737988100001 Publication Date 2021-12-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited 7 Open Access Not_Open_Access
Notes Approved Most recent IF: 9.353
Call Number UA @ admin @ c:irua:184725 Serial 6987
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Author Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C.
Title Selective Plasma Oxidation of Ultrasmall Si Nanowires Type A1 Journal article
Year 2016 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 120 Issue 120 Pages (up) 472-477
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000368562200057 Publication Date 2015-12-21
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 3 Open Access
Notes U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 4.536
Call Number c:irua:130677 Serial 4002
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Author Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C.
Title Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications Type A1 Journal article
Year 2019 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 10 Issue 4 Pages (up) 727-734
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459948800005 Publication Date 2019-01-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited 88 Open Access
Notes ; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ; Approved Most recent IF: 9.353
Call Number UA @ admin @ c:irua:158618 Serial 5194
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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 (up) 1513-1522
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract
Address
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 Most recent IF: 3.7
Call Number EMAT @ emat @c:irua:185454 Serial 6953
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Author Gómez-Graña, S.; Goris, B.; Altantzis, T.; Fernández-López, C.; Carbó-Argibay, E.; Guerrero-Martínez, A.; Almora-Barrios, N.; López, N.; Pastoriza-Santos, I.; Pérez-Juste, J.; Bals, S.; Van Tendeloo, G.; Liz-Marzán, L.M.;
Title Au@Ag nanoparticles : halides stabilize {100} facets Type A1 Journal article
Year 2013 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 4 Issue 13 Pages (up) 2209-2216
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Seed-mediated growth is the most efficient methodology to control the size and shape of colloidal metal nanoparticles. In this process, the final nanocrystal shape is defined by the crystalline structure of the initial seed as well as by the presence of ligands and other additives that help to stabilize certain crystallographic facets. We analyze here the growth mechanism in aqueous solution of silver shells on presynthesized gold nanoparticles displaying various well-defined crystalline structures and morphologies. A thorough three-dimensional electron microscopy characterization of the morphology and internal structure of the resulting core-shell nanocrystals indicates that {100} facets are preferred for the outer silver shell, regardless of the morphology and crystallinity of the gold cores. These results are in agreement with theoretical analysis based on the relative surface energies of the exposed facets in the presence of halide ions.
Address
Corporate Author Thesis
Publisher American Chemical Society Place of Publication Washington, D.C Editor
Language Wos 000321809500018 Publication Date 2013-06-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited 131 Open Access
Notes 267867 Plasmaquo; 246791 COUNTATOMS; 262348 ESMI; FWO Approved Most recent IF: 9.353; 2013 IF: 6.687
Call Number UA @ lucian @ c:irua:109811 Serial 204
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Author Rogolino, A.; Claes, N.; Cizaurre, J.; Marauri, A.; Jumbo-Nogales, A.; Lawera, Z.; Kruse, J.; Sanroman-Iglesias, M.; Zarketa, I.; Calvo, U.; Jimenez-Izal, E.; Rakovich, Y.P.; Bals, S.; Matxain, J.M.; Grzelczak, M.
Title Metal-polymer heterojunction in colloidal-phase plasmonic catalysis Type A1 Journal article
Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 13 Issue 10 Pages (up) 2264-2272
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Plasmonic catalysis in the colloidal phase requires robust surface ligands that prevent particles from aggregation in adverse chemical environments and allow carrier flow from reagents to nanoparticles. This work describes the use of a water-soluble conjugated polymer comprising a thiophene moiety as a surface ligand for gold nanoparticles to create a hybrid system that, under the action of visible light, drives the conversion of the biorelevant NAD+ to its highly energetic reduced form NADH. A combination of advanced microscopy techniques and numerical simulations revealed that the robust metal-polymer heterojunction, rich in sulfonate functional groups, directs the interaction of electron-donor molecules with the plasmonic photocatalyst. The tight binding of polymer to the gold surface precludes the need for conventional transition-metal surface cocatalysts, which were previously shown to be essential for photocatalytic NAD(+) reduction but are known to hinder the optical properties of plasmonic nanocrystals. Moreover, computational studies indicated that the coating polymer fosters a closer interaction between the sacrificial electron-donor triethanolamine and the nanoparticles, thus enhancing the reactivity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000776518000001 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 1 Open Access OpenAccess
Notes This work was supported by grant PID2019-111772RB-I00 funded by MCIN/AEI/10.13039/501100011033 and grant IT 1254-19 funded by Basque Government. The authors acknowledge the financial support of the European Commission (EUSMI, Grant 731019). S.B. is grateful to the European Research Council (ERC-CoG-2019 815128). The authors acknowledge the contributions by Dr. Adrian Pedrazo Tardajos related to sample support and electron microscopy experiments.; realnano;sygmaSB Approved Most recent IF: 5.7
Call Number UA @ admin @ c:irua:188008 Serial 7062
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Author Ustarroz, J.; Ke, X.; Hubin, A.; Bals, S.; Terryn, H.
Title New insights into the early stages of nanoparticle electrodeposition Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 3 Pages (up) 2322-2329
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Electrodeposition is an increasingly important method to synthesize supported nanoparticles, yet the early stages of electrochemical nanoparticle formation are not perfectly understood. In this paper, the early stages of silver nanoparticle electrodeposition on carbon substrates have been studied by aberration-corrected TEM, using carbon-coated TEM grids as electrochemical electrodes. In this manner we have access to as-deposited nanoparticle size distribution and structural characterization at the atomic scale combined with electrochemical measurements, which represents a breakthrough in a full understanding of the nanoparticle electrodeposition mechanisms. Whereas classical models, based upon characterization at the nanoscale, assume that electrochemical growth is only driven by direct attachment, the results reported hereafter indicate that early nanoparticle growth is mostly driven by nanocluster surface movement and aggregation. Hence, we conclude that electrochemical nulceation and growth models should be revised and that an electrochemical aggregative growth mechanism should be considered in the early stages of nanoparticle electrodeposition.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000299584400037 Publication Date 2011-12-23
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 104 Open Access
Notes Fwo Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:96225 Serial 2316
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Author Gerrits, N.; Jackson, B.; Bogaerts, A.
Title Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces Type A1 Journal Article
Year 2024 Publication The Journal of Physical Chemistry Letters Abbreviated Journal J. Phys. Chem. Lett.
Volume 15 Issue 9 Pages (up) 2566-2572
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001177959900001 Publication Date 2024-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access
Notes Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. Approved Most recent IF: 5.7; 2024 IF: 9.353
Call Number PLASMANT @ plasmant @c:irua:204818 Serial 9114
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Author Neyts, E.C.; Bogaerts, A.
Title Numerical study of the size-dependent melting mechanisms of nickel nanoclusters Type A1 Journal article
Year 2009 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 113 Issue 7 Pages (up) 2771-2776
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos Publication Date 0000-00-00
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 Open Access
Notes Approved Most recent IF: 4.536; 2009 IF: 4.224
Call Number UA @ lucian @ c:irua:76495 Serial 2410
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Author Yang, C.; Laberty-Robert, C.; Batuk, D.; Cibin, G.; Chadwick, A.V.; Pimenta, V.; Yin, W.; Zhang, L.; Tarascon, J.-M.; Grimaud, A.
Title Phosphate ion functionalization of perovskite surfaces for enhanced oxygen evolution reaction Type A1 Journal article
Year 2017 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 8 Issue 15 Pages (up) 3466-3472
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Recent findings revealed that surface oxygen can participate in the oxygen evolution reaction (OER) for the most active catalysts, which eventually triggers a new mechanism for which the deprotonation of surface intermediates limits the OER activity. We propose in this work a “dual strategy” in which tuning the electronic properties of the oxide, such as La1-xSrxCoO3-delta, can be dissociated from the use of surface functionalization with phosphate ion groups (P-i) that enhances the interfacial proton transfer. Results show that the P-i functionalized La0.5Sr0.5CoO3-delta gives rise to a significant enhancement of the OER activity when compared to La0.5Sr0.5Co3-delta and LaCoO3. We further demonstrate that the P-i surface functionalization selectivity enhances the activity when the OER kinetics is limited by the proton transfer. Finally, this work suggests that tuning the catalytic activity by such a “dual approach” may be a new and largely unexplored avenue for the design of novel high-performance catalysts.
Address
Corporate Author Thesis
Publisher American Chemical Society Place of Publication Washington, D.C Editor
Language Wos 000407191300003 Publication Date 2017-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited 31 Open Access OpenAccess
Notes ; C.Y., J.-M.T., D.B., and A.G. acknowledge funding from the European Research Council (ERC) (FP/2014)/ERC Grant-Project 670116-ARPEMA. We acknowledge Diamond Light Source for time awarded to the Energy Materials BAG on Beamline B18, under Proposal sp12559. ; Approved Most recent IF: 9.353
Call Number UA @ lucian @ c:irua:145730 Serial 4747
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Author Berends, A.C.; Rabouw, F.T.; Spoor, F.C.M.; Bladt, E.; Grozema, F.C.; Houtepen, A.J.; Siebbeles, L.D.A.; de Donega, C.M.
Title Radiative and nonradiative recombination in CuInS2 nanocrystals and CuInS2-based core/shell nanocrystals Type A1 Journal article
Year 2016 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 7 Issue 7 Pages (up) 3503-3509
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Luminescent copper indium sulfide (CIS) nanocrystals are a potential solution to the toxicity issues associated with Cd- and Pb-based nanocrystals. However, the development of high-quality CIS nanocrystals has been complicated by insufficient knowledge of the electronic structure and of the factors that lead to luminescence quenching. Here we investigate the exciton decay pathways in CIS nanocrystals using time resolved photoluminescence and transient absorption spectroscopy. Core-only CIS nanocrystals with low quantum yield are compared to core/shell nanocrystals (CIS/ZnS and CIS/CdS) with higher quantum yield. Our measurements support the model of photoluminescence by radiative recombination of a conduction band electron with a localized hole. Moreover, we find that photoluminescence quenching in low-quantum-yield nanocrystals involves initially uncoupled decay pathways for the electron and hole. The electron decay pathway determines whether the exciton recombines radiatively or nonradiatively. The development of high-quality CIS nanocrystals should therefore focus on the elimination of electron traps.
Address
Corporate Author Thesis
Publisher American Chemical Society Place of Publication Washington, D.C Editor
Language Wos 000382603300037 Publication Date 2016-08-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited 67 Open Access
Notes Approved Most recent IF: 9.353
Call Number UA @ lucian @ c:irua:135715 Serial 4308
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Author Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
Title A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions Type A1 Journal article
Year 2003 Publication The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical Abbreviated Journal J Phys Chem B
Volume 107 Issue 16 Pages (up) 3690-3696
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000182350200005 Publication Date 2003-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106;1520-5207; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.177 Times cited 9 Open Access
Notes Approved Most recent IF: 3.177; 2003 IF: 3.679
Call Number UA @ lucian @ c:irua:103300 Serial 24
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Author Stambula, S.; Gauquelin, N.; Bugnet, M.; Gorantla, S.; Turner, S.; Sun, S.; Liu, J.; Zhang, G.; Sun, X.; Botton, G.A.
Title Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode Type A1 Journal article
Year 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 118 Issue 8 Pages (up) 3890-3900
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst.
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Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000332188100004 Publication Date 2014-02-12
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 57 Open Access
Notes Fwo Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number UA @ lucian @ c:irua:115571 Serial 352
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Author Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M.
Title Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide Type A1 Journal article
Year 2006 Publication The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical Abbreviated Journal J Phys Chem B
Volume 110 Issue 9 Pages (up) 4030-4038
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000235944500033 Publication Date 2006-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106;1520-5207; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.177 Times cited 234 Open Access
Notes Approved Most recent IF: 3.177; 2006 IF: 4.115
Call Number UA @ lucian @ c:irua:56988 Serial 1540
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Author Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C.
Title Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications Type A1 Journal article
Year 2018 Publication The journal of physical chemistry letters Abbreviated Journal
Volume 9 Issue 15 Pages (up) 4267-4274
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000440956500020 Publication Date 2018-07-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:193765 Serial 7779
Permanent link to this record
 
 
Author de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M.
Title Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 7 Pages (up) 4399-4407
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000301156500007 Publication Date 2012-01-04
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 4.536 Times cited 44 Open Access
Notes ; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ; Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:113045 Serial 482
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Author Tarasov, A.; Hu, Z.-Y.; Meledina, M.; Trusov, G.; Goodilin, E.; Van Tendeloo, G.; Dobrovolsky, Y.
Title One-Step Microheterogeneous Formation of Rutile@Anatase Core–Shell Nanostructured Microspheres Discovered by Precise Phase Mapping Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages (up) 4443-4450
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nanostructured core−shell microspheres with a rough rutile core and a thin anatase shell are synthesized via a one-step heterogeneous templated hydrolysis process of TiCl4 vapor on the aerosol water−air interface. The rutile-in-anatase core−shell structure has been evidenced by different electron microscopy techniques, including electron energy-loss spectroscopy and 3D electron tomography. A new mechanism for the formation of a crystalline rutile core inside the anatase shell is proposed based on a statistical evaluation of a large number of electron microscopy data. We found that the control over the TiCl4 vapor pressure, the ratio between TiCl4 and H2O aerosol, and the reaction conditions plays a crucial role in the formation of the core−shell morphology and increases the yield of nanostructured microspheres.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395616200038 Publication Date 2017-03-02
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 4.536 Times cited 4 Open Access OpenAccess
Notes Z.-Y.H., M. M., and G.V.T. acknowledge support from the the EC Framework 7 program ESTEEM2 (Reference 312483). Approved Most recent IF: 4.536
Call Number EMAT @ emat @ c:irua:141720 Serial 4472
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Author Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M.
Title Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils Type A1 Journal article
Year 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 118 Issue 8 Pages (up) 4460-4464
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000332188100069 Publication Date 2014-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 16 Open Access
Notes ; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ; Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number UA @ lucian @ c:irua:128874 Serial 4600
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Author Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
Title Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials Type A1 Journal article
Year 2002 Publication The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical Abbreviated Journal J Phys Chem B
Volume 106 Issue Pages (up) 4470-4476
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000175356900019 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106;1520-5207; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.177 Times cited 23 Open Access
Notes Approved Most recent IF: 3.177; 2002 IF: 3.611
Call Number UA @ lucian @ c:irua:46279 Serial 1811
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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 (up) 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
Corporate Author Thesis
Publisher 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
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Author Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
Title Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation Type A1 Journal article
Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 115 Issue 15 Pages (up) 4818-4823
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000288401200060 Publication Date 2011-03-02
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 28 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:89858 Serial 1543
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Author Huygh, S.; Neyts, E.C.
Title Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies Type A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages (up) 4908-4921
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000350840700052 Publication Date 2015-02-18
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 13 Open Access
Notes Approved Most recent IF: 4.536; 2015 IF: 4.772
Call Number c:irua:124909 Serial 63
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Author Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A.
Title Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale Type A1 Journal article
Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 10 Pages (up) 4957-4970
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000316308400010 Publication Date 2013-02-18
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 118 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:106516 Serial 2628
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Author Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J.
Title Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics Type A1 Journal article
Year 2023 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal
Volume 127 Issue 11 Pages (up) 5395-5407
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000971346700001 Publication Date 2023-03-14
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 Open Access OpenAccess
Notes Approved Most recent IF: 3.7; 2023 IF: 4.536
Call Number UA @ admin @ c:irua:196071 Serial 8525
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Author Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A.
Title Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation Type A1 Journal article
Year 2010 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 114 Issue 12 Pages (up) 5652-5660
Keywords A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000275855600044 Publication Date 2010-01-26
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 2 Open Access
Notes ; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ; Approved Most recent IF: 4.536; 2010 IF: 4.524
Call Number UA @ lucian @ c:irua:81391 Serial 402
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Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages (up) 5787-5799
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000396969900037 Publication Date 2017-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:142202 Serial 4537
Permanent link to this record
 
 
Author Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C.
Title Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation Type A1 Journal article
Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 11 Pages (up) 5993-5998
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000316773000056 Publication Date 2013-02-23
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 59 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:107154 Serial 2636
Permanent link to this record
 
 
Author Nayuk, R.; Zacher, D.; Schweins, R.; Wiktor, C.; Fischer, R.A.; Van Tendeloo, G.; Huber, K.
Title Modulated formation of MOF-5 nanoparticles : a SANS analysis Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 10 Pages (up) 6127-6135
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000301509600020 Publication Date 2012-02-16
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 24 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:97789 Serial 2163
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C.
Title Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping Type A1 Journal article
Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 123 Issue 10 Pages (up) 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
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461537400035 Publication Date 2019-03-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access: Available from 21.02.2020
Notes Fonds Wetenschappelijk Onderzoek, 11V8915N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:158117 Serial 5160
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Author 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 (up) 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