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Author Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis 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 39 Pages 20958-20965
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000309375700040 Publication Date 2012-09-10
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 (down) 37 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:101522 Serial 2640
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Author Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
Title Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? 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 50 Pages 24839-24848
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000297947700050 Publication Date 2011-11-16
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 (down) 36 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:94303 Serial 273
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Author Burriel, M.; Santiso, J.; Rossell, M.D.; Van Tendeloo, G.; Figueras, A.; Garcia, G.
Title Enhancing total conductivity of La2NiO4+\delta epitaxial thin films by reducing thickness Type A1 Journal article
Year 2008 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 112 Issue 29 Pages 10982-10987
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000257724100057 Publication Date 2008-06-27
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 (down) 35 Open Access
Notes Approved Most recent IF: 4.536; 2008 IF: 3.396
Call Number UA @ lucian @ c:irua:76440 Serial 1067
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Author Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A.
Title Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores 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 25923-25934
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls,

and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are

important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus

improve the applications of plasma catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000388429100029 Publication Date 2016-11-17
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 (down) 34 Open Access
Notes This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the University of Antwerp. Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:138602 Serial 4319
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Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
Title Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature 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 15 Pages 8649-8656
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000302924900035 Publication Date 2012-03-26
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 (down) 32 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:98259 Serial 1542
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Author Bittencourt, C.; Navio, C.; Nicolay, A.; Ruelle, B.; Godfroid, T.; Snyders, R.; Colomer, J.-F.; Lagos, M.J.; Ke, X.; Van Tendeloo, G.; Suarez-Martinez, I.; Ewels, C.P.
Title Atomic oxygen functionalization of vertically aligned carbon nanotubes 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 42 Pages 20412-20418
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Vertically aligned multiwalled carbon nanotubes (v-MWCNTs) are functionalized using atomic oxygen generated in a microwave plasma. X-ray photoelectron spectroscopy depth profile analysis shows that the plasma treatment effectively grafts oxygen exclusively at the v-MWCNT tips. Electron microscopy shows that neither the vertical alignment nor the structure of v-MWCNTs were affected by the plasma treatment. Density functional calculations suggest assignment of XPS C 1s peaks at 286.6 and 287.5 eV, to epoxy and carbonyl functional groups, respectively.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000296205600009 Publication Date 2011-10-04
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 (down) 31 Open Access
Notes Iap Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:91890 Serial 174
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Author Benetti, G.; Caddeo, C.; Melis, C.; Ferrini, G.; Giannetti, C.; Winckelmans, N.; Bals, S.; J Van Bael, M.; Cavaliere, E.; Gavioli, L.; Banfi, F.
Title Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films 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 22434-22441
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Ultrathin metal nanoparticles coatings, synthesized by gas-phase deposition, are emerging as go-to materials in a variety of fields ranging from pathogens control, sensing to energy storage. Predicting their morphology and mechanical properties beyond a trial-and-error approach is a crucial issue limiting their exploitation in real-life applications. The morphology and mechanical properties of Ag nanoparticles ultrathin films, synthesized by supersonic cluster beam deposition, are here assessed adopting a bottom-up, multi-technique approach. A virtual film model is proposed merging high resolution scanning transmission electron microscopy, supersonic cluster beam dynamics and molecular dynamics simulations. The model is validated against mechanical nanometrology measurements and is readily extendable to metals other than Ag. The virtual film is shown to be a flexible and reliable predictive tool to access morphology-dependent properties such as mesoscale gas-dynamics and elasticity of ultrathin films synthesized by gas-phase deposition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000413131700072 Publication Date 2017-09-11
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 (down) 30 Open Access OpenAccess
Notes ; All authors thank Prof. Dr. Luciano Colombo for enlightening discussions. C.C. and F.B. acknowledge financial support from the MIUR Futuro in ricerca 2013 Grant in the frame of the ULTRANANO Project (Project No. RBFR13NEA4). F.B., G.F., and C.G. acknowledge support from Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants. F.B. acknowledges financial support from Fondazione E.U.L.O. The authors acknowledge financial support from the European Union through the seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). ; Approved Most recent IF: 4.536
Call Number EMAT @ emat @c:irua:145828UA @ admin @ c:irua:145828 Serial 4706
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Author Liao, T.-W.; Verbruggen, S.; Claes, N.; Yadav, A.; Grandjean, D.; Bals, S.; Lievens, P.
Title TiO2 Films Modified with Au Nanoclusters as Self-Cleaning Surfaces under Visible Light Type A1 Journal article
Year 2018 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 8 Issue 8 Pages 30
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract In this study, we applied cluster beam deposition (CBD) as a new approach for fabricating efficient plasmon-based photocatalytic materials. Au nanoclusters (AuNCs) produced in the gas phase were deposited on TiO2 P25-coated silicon wafers with coverage ranging from 2 to 8 atomic monolayer (ML) equivalents. Scanning Electron Microscopy (SEM) images of the AuNCs modified TiO2 P25 films show that the surface is uniformly covered by the AuNCs that remain isolated at low coverage (2 ML, 4 ML) and aggregate at higher coverage (8 ML). A clear relationship between AuNCs coverage and photocatalytic activity towards stearic acid photo-oxidation was measured, both under ultraviolet and green light illumination. TiO2 P25 covered with 4 ML AuNCs showed the best stearic acid photo-oxidation performance under green light illumination (Formal Quantum Efficiency 1.6 x 10-6 over a period of 93 h). These results demonstrate the large potential of gas-phase AuNCs beam deposition technology for the fabrication of visible light active plasmonic photocatalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000424131600030 Publication Date 2018-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.553 Times cited (down) 29 Open Access OpenAccess
Notes The research leading to these results has received funding from the European Union’s Seventh Framework Programme (FP7/2007-2013) under grant agreement n 607417 (Catsense). We also thank the Research Foundation—Flanders (FWO, Belgium), the Flemish Concerted Action (BOF KU Leuven, Project No. GOA/14/007) research program, and the microscope was partly funded by the Hercules Fund from the Flemish Government for the support. N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). ECAS_Sara (ROMEO:green; preprint:; postprint:can ; pdfversion:can); Approved Most recent IF: 3.553
Call Number EMAT @ emat @c:irua:147898UA @ admin @ c:irua:147898 Serial 4805
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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 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 (down) 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 Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A.
Title Modeling Plasma-based CO2and CH4Conversion in Mixtures with N2, O2, and H2O: The Bigger Plasma Chemistry Picture Type A1 Journal article
Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 122 Issue 16 Pages 8704-8723
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane

(CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable

for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000431151200002 Publication Date 2018-04-26
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 4.536 Times cited (down) 28 Open Access OpenAccess
Notes Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:150969 Serial 4922
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Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
Title On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature 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 41 Pages 21856-21863
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000309902100026 Publication Date 2012-09-26
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 (down) 27 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:102167 Serial 2458
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Author Cherigui, E.A.M.; Şentosun, K.; Mamme, M.H.; Lukaczynska, M.; Terryn, H.; Bals, S.; Ustarroz, J.
Title On the control and effect of water content during the electrodeposition of Ni nanostructures from deep eutectic solvents Type A1 Journal article
Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 122 Issue 122 Pages 23129-23142
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride urea deep eutectic solvent (DES) containing different amounts of water. By combining electrochemical techniques, with ex situ field emission scanning electron microscopy, high-angle annular dark field scanning transmission electron microscopy, and energy-dispersive X-ray spectroscopy, the effect of water content on the electrochemical processes occurring during nickel deposition was better understood. At highly negative potentials and depending on water content, Ni growth is halted due to water splitting and formation of a mixed layer of Ni/NiOx(OH)(2(1-x)(ads)). Moreover, under certain conditions, the DES components can also be (electro)chemically reduced at the electrode surface, blocking further three-dimensional growth of the Ni NPs. Hence, a two-dimensional crystalline Ni-containing network can be formed in the interparticle region.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000447471700038 Publication Date 2018-09-18
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 (down) 27 Open Access OpenAccess
Notes ; E.A.M.C. and M.H.M. acknowledge funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S.B. acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). Finally, J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_sara Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:154731 Serial 5121
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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 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 (down) 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 Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A.
Title New mechanism for oxidation of native silicon oxide 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 19 Pages 9819-9825
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000319649100032 Publication Date 2013-04-23
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 (down) 24 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:107989 Serial 2321
Permanent link to this record
 

 
Author Ban, V.; Soloninin, A.V.; Skripov, A.V.; Hadermann, J.; Abakumov, A.; Filinchuk, Y.
Title Pressure-Collapsed Amorphous Mg(BH4)(2): An Ultradense Complex Hydride Showing a Reversible Transition to the Porous Framework 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 40 Pages 23402-23408
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Hydrogen-storage properties of complex hydrides depend of their form, such as a polymorphic form or an eutectic mixture. This Paper reports on an easy and reproducible way to synthesize a new stable form of magnesium borohydride by pressure-induced collapse of the porous gamma-Mg(BH4)(2). This amorphous complex hydride was investigated by temperature-programmed synchrotron X-ray diffraction (SXRD), transmission electron microscopy (TEM), thermogravimetric analysis, differential scanning calorimetry analysis, and Raman spectroscopy, and the dynamics of the BH4 reorientation was studied by spinlattice relaxation NMR spectroscopy. No long-range order is observed in the lattice region by Raman spectroscopy, while the internal vibration modes of the BH4 groups are the same as in the crystalline state. A hump at 4.9 angstrom in the SXRD pattern suggests the presence of nearly linear MgBH4 Mg fragments constituting all the known crystalline polymorphs of Mg(BH4)(2), which are essentially frameworks built of tetrahedral Mg nodes and linear BH4 linkers. TEM shows that the pressure-collapsed phase is amorphous down to the nanoscale, but surprisingly, SXRD reveals a transition at similar to 90 degrees C from the dense amorphous state (density of 0.98 g/cm(3)) back to the porous ? phase having only 0.55 g/cm(3) crystal density. The crystallization is slightly exothermic, with the enthalpy of -4.3 kJ/mol. The volumetric hydrogen density of the amorphous form is 145 g/L, one of the highest among hydrides. Remarkably, this form of Mg(BH4)2 has different reactivity compared to the crystalline forms. The parameters of the reorientational motion of BH4 groups in the amorphous Mg(BH4)(2) found from NMR measurements differ significantly from those in the known crystalline forms. The behavior of the nuclear spinlattice relaxation rates can be described in terms of a Gaussian distribution of the activation energies centered on 234 +/- 9 meV with the dispersion of 100 +/- 10 meV.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000343016800067 Publication Date 2014-09-26
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 (down) 23 Open Access
Notes Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number UA @ lucian @ c:irua:121113 Serial 2711
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Author Winckelmans, N.; Altantzis, T.; Grzelczak, M.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Bals, S.
Title Multimode Electron Tomography as a Tool to Characterize the Internal Structure and Morphology of Gold Nanoparticles Type A1 Journal article
Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 122 Issue 122 Pages 13522-13528
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Three dimensional (3D) characterization of structural defects in nanoparticles by transmission electron microscopy is far from straightforward. We propose the use of a dose-efficient approach, so-called multimode tomography, during which tilt series of low and high angle annular dark field scanning transmission electron microscopy projection images are acquired simultaneously. In this manner, not only reliable information can be obtained concerning the shape of the nanoparticles, but also the twin planes can be clearly visualized in 3D. As an example, we demonstrate the application of this approach to identify the position of the seeds with respect to the twinning planes in anisotropic gold nanoparticles synthesized using a seed mediated growth approach.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000437811500036 Publication Date 2018-01-16
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 (down) 23 Open Access OpenAccess
Notes S.B. and N.W. acknowledge funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.B. and T.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0369.15N and G.0218.14N) and a postdoctoral research grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). L.M.L.-M. and S.B. acknowledge funding from the European Commission (grant EUSMI 731019). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 4.536
Call Number EMAT @ emat @c:irua:148164UA @ admin @ c:irua:148164 Serial 4807
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Author Marikutsa, A.V.; Rumyantseva, M.N.; Frolov, D.D.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Petukhov, I.A.; Yashina, L.V.; Konstantinova, E.A.; Sadovskaya, E.M.; Abakumov, A.M.; Zubavichus, Y.V.; Gaskov, A.M.;
Title Role of PdOx and RuOy clusters in oxygen exchange between nanocrystalline tin dioxide and the gas phase 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 45 Pages 23858-23867
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The effect of palladium- and ruthenium-based clusters on nanocrystalline tin dioxide interaction with oxygen was studied by temperature-programmed oxygen isotopic exchange with mass-spectrometry detection. The modification of aqueous sol-gel prepared SnO2 by palladium and, to a larger extent, by ruthenium, increases surface oxygen concentration on the materials. The revealed effects on oxygen exchange-lowering the threshold temperature, separation of surface oxygen contribution to the process, increase of heteroexchange rate and oxygen diffusion coefficient, decrease of activation energies of exchange and diffusion-were more intensive for Ru-modified SnO2 than in the case of SnO2/Pd. The superior promoting activity of ruthenium on tin dioxide interaction with oxygen was interpreted by favoring the dissociative O-2 adsorption and increasing the oxygen mobility, taking into account the structure and chemical composition of the modifier clusters.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000327110500046 Publication Date 2013-10-04
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 (down) 20 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:112706 Serial 2924
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Author Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P.
Title Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets 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 26275-26286
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)
Abstract Anatase nanosheets with exposed {001} facets

have gained increasing interest for photocatalytic applications. To

fully understand the structure-to-activity relation, combined

experimental and computational methods have been exploited.

Anatase nanosheets were prepared under hydrothermal conditions

in the presence of fluorine ions. High resolution scanning

transmission electron microscopy was used to fully characterize

the synthesized material, confirming the TiO2 nanosheet

morphology. Moreover, the surface structure and composition

of a single nanosheet could be determined by annular bright-field

scanning transmission electron microscopy (ABF-STEM) and

STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic

dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed

{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the

mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic

resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+

species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.

Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective

mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus

the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we

performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the

{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates

another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms

near the surface, show only a low photocatalytic activity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000417228500017 Publication Date 2017-11-30
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 (down) 20 Open Access OpenAccess
Notes The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 4.536
Call Number EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 Serial 4771
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Author Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
Title Enhanced stability of single-layer w-Gallenene through hydrogenation Type A1 Journal article
Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 122 Issue 49 Pages 28302-28309
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000453488300053 Publication Date 2018-11-12
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 (down) 20 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:156229 Serial 5210
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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 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 (down) 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 Leus, K.; Dendooven, J.; Tahir, N.; Ramachandran, R.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Goeman, J.; Van der Eycken, J.; Detavernier, C.; Van Der Voort, P.
Title Atomic Layer Deposition of Pt Nanoparticles within the Cages of MIL-101: A Mild and Recyclable Hydrogenation Catalyst Type A1 Journal article
Year 2016 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 6 Issue 6 Pages 45
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract We present the in situ synthesis of Pt nanoparticles within MIL-101-Cr (MIL = Materials Institute Lavoisier) by means of atomic layer deposition (ALD). The obtained Pt@MIL-101 materials were characterized by means of N2 adsorption and X-ray powder diffraction (XRPD) measurements, showing that the structure of the metal organic framework was well preserved during the ALD deposition. X-ray fluorescence (XRF) and transmission electron microscopy (TEM) analysis confirmed the deposition of highly dispersed Pt nanoparticles with sizes determined by the MIL-101-Cr pore sizes and with an increased Pt loading for an increasing number of ALD cycles. The Pt@MIL-101 material was examined as catalyst in the hydrogenation of different linear and cyclic olefins at room temperature, showing full conversion for each substrate. Moreover, even under solvent free conditions, full conversion of the substrate was observed. A high concentration test has been performed showing that the Pt@MIL-101 is stable for a long reaction time without loss of activity, crystallinity and with very low Pt leaching.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000373533300009 Publication Date 2016-03-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.553 Times cited (down) 19 Open Access
Notes Karen Leus acknowledges the financial support from the Ghent University “Bijzonder Onderzoeksfonds” BOF post-doctoral Grant 01P06813T and UGent “Geconcentreeerde Onderzoekacties” GOA Grant 01G00710. Jolien Dendooven and Stuart Turner gratefully acknowledges the “Fonds Wetenschappelijk Onderzoek” FWO Vlaanderen for a post-doctoral scholarship. Christophe Detavernier thanks the FWO Vlaanderen, BOF-UGent (GOA 01G01513) and the Hercules Foundation (AUGE/09/014) for financial support. The Titan microscope used for this investigation was partially funded by the Hercules foundation of the Flemish government. This work was supported by the “Belgian Interuniversitaire Attractie Pool-Pôle d'Attraction Interuniversitaire” IAP-PAI network. Approved Most recent IF: 3.553
Call Number c:irua:131902 Serial 4015
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Author Debroye, E.; Yuan, H.; Bladt, E.; Baekelant, W.; Van der Auweraer, M.; Hofkens, J.; Bals, S.; Roeffaers, M.B.J.
Title Facile morphology-controlled synthesis of organolead iodide perovskite nanocrystals using binary capping agents Type A1 Journal article
Year 2017 Publication ChemNanoMat : chemistry of nanomaterials for energy, biology and more Abbreviated Journal Chemnanomat
Volume 3 Issue 3 Pages 223-227
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Controlling the morphology of organolead halide perovskite crystals is crucial to a fundamental understanding of the materials and to tune their properties for device applications. Here, we report a facile solution-based method for morphology-controlled synthesis of rod-like and plate-like organolead halide perovskite nanocrystals using binary capping agents. The morphology control is likely due to an interplay between surface binding kinetics of the two capping agents at different crystal facets. By high-resolution scanning transmission electron microscopy, we show that the obtained nanocrystals are monocrystalline. Moreover, long photoluminescence decay times of the nanocrystals indicate long charge diffusion lengths and low trap/defect densities. Our results pave the way for large-scale solution synthesis of organolead halide perovskite nanocrystals with controlled morphology for future device applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000399604300003 Publication Date 2017-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2199-692x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.937 Times cited (down) 19 Open Access OpenAccess
Notes ; We acknowledge financial support from the Research Foundation-Flanders (FWO, grant G.0197.11, G.0962.13, G0B39.15, postdoctoral fellowship to E. D. and H. Y.), KU Leuven Research Fund (C14/15/053), the Flemish government through long term structural funding Methusalem (CASAS2, Meth/15/04), the Hercules foundation (HER/11/14), the Belgian Federal Science Policy Office (IAP-PH05), the EC through the Marie Curie ITN project iSwitch (GA-642196) and the ERC project LIGHT (GA307523). S. B. acknowledges financial support from European Research Council (ERC Starting Grant # 335078-COLOURATOMS). E. B. gratefully acknowledges financial support by the Flemish Fund for Scientific Research (FWO Vlaanderen). ; ecas_Sara Approved Most recent IF: 2.937
Call Number UA @ lucian @ c:irua:143678UA @ admin @ c:irua:143678 Serial 4656
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Author Cavaliere, E.; Benetti, G.; Van Bael, M.; Winckelmans, N.; Bals, S.; Gavioli, L.
Title Exploring the Optical and Morphological Properties of Ag and Ag/TiO2 Nanocomposites Grown by Supersonic Cluster Beam Deposition Type A1 Journal article
Year 2017 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 7 Issue 7 Pages 442
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nanocomposite systems and nanoparticle (NP) films are crucial for many applications and research fields. The structure-properties correlation raises complex questions due to the collective structure of these systems, often granular and porous, a crucial factor impacting their effectiveness and performance. In this framework, we investigate the optical and morphological properties of Ag nanoparticles (NPs) films and of Ag NPs/TiO₂ porous matrix films, one-step grown by supersonic cluster beam deposition. Morphology and structure of the Ag NPs film and of the Ag/TiO₂ (Ag/Ti 50-50) nanocomposite are related to the optical properties of the film employing spectroscopic ellipsometry (SE). We employ a simple Bruggeman effective medium approximation model, corrected by finite size effects of the nano-objects in the film structure to gather information on the structure and morphology of the nanocomposites, in particular porosity and average NPs size for the Ag/TiO₂ NP film. Our results suggest that SE is a simple, quick and effective method to measure porosity of nanoscale films and systems, where standard methods for measuring pore sizes might not be applicable.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000419186800037 Publication Date 2017-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.553 Times cited (down) 19 Open Access OpenAccess
Notes The authors thank Gabriele Ferrini for fruitful discussions on the spectroscopic ellipsometry model and Francesco Rossella from NEST for the optical profilometry data. The authors acknowledge financial support from the European Union through the 7th Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). Luca Gavioli, Emanuele Cavaliere and Giulio Benetti acknowledge support from Università Cattolica del Sacro Cuore through D.1.1 and D.3.1 grants. Approved Most recent IF: 3.553
Call Number EMAT @ emat @c:irua:147862UA @ admin @ c:irua:147862 Serial 4802
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Author De Bie, C.; van Dijk, J.; Bogaerts, A.
Title CO2Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed 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 25210-25224
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction

pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000387737900007 Publication Date 2016-11-10
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 (down) 16 Open Access
Notes Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:140082 c:irua:139167 Serial 4414
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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 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 (down) 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 Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D.
Title Graphane- and fluorographene-based quantum dots 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 31 Pages 16242-16247
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000323082300046 Publication Date 2013-07-15
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 (down) 14 Open Access
Notes FWO; GOW; Hercules Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:109457 Serial 1367
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Author Berthold, T.; Castro, C.R.; Winter, M.; Hoerpel, G.; Kurttepeli, M.; Bals, S.; Antonietti, M.; Fechler, N.
Title Tunable nitrogen-doped carbon nanoparticles from tannic acid and urea and their potential for sustainable soots Type A1 Journal article
Year 2017 Publication ChemNanoMat : chemistry of nanomaterials for energy, biology and more Abbreviated Journal Chemnanomat
Volume 3 Issue 3 Pages 311-318
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nano-sized nitrogen-doped carbon spheres are synthesized from two cheap, readily available and sustainable precursors: tannic acid and urea. In combination with a polymer structuring agent, nitrogen content, sphere size and the surface (up to 400 m(2)g(-1)) can be conveniently tuned by the precursor ratio, temperature and structuring agent content. Because the chosen precursors allow simple oven synthesis and avoid harsh conditions, this carbon nanosphere platform offers a more sustainable alternative to classical soots, for example, as printing pigments or conduction soots. The carbon spheres are demonstrated to be a promising as conductive carbon additive in anode materials for lithium ion batteries.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403299200006 Publication Date 2017-03-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2199-692x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.937 Times cited (down) 14 Open Access OpenAccess
Notes ; S.B. is grateful for funding by the European Research Council (ERC starting grant # 335078-COLOURATOMS). ; ecas_Sara Approved Most recent IF: 2.937
Call Number UA @ lucian @ c:irua:144287UA @ admin @ c:irua:144287 Serial 4699
Permanent link to this record
 

 
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 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 (down) 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 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
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 (down) 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 Tinck, S.; Neyts, E.C.; Bogaerts, A.
Title Fluorinesilicon surface reactions during cryogenic and near room temperature etching 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 51 Pages 30315-30324
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000347360200101 Publication Date 2014-11-25
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 (down) 11 Open Access
Notes Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number UA @ lucian @ c:irua:122957 Serial 1239
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