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Author Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K.
  Title Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh Type A1 Journal article
  Year 2021 Publication Angewandte Chemie-International Edition Abbreviated Journal Angew Chem Int Edit
  Volume 60 Issue 42 Pages 22753-22760
  Keywords A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000694015700001 Publication Date 2021-06-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.994 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 11.994
  Call Number UA @ admin @ c:irua:179989 Serial 8291
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Author Villani, K.; Kirschhock, C.E.A.; Liang, D.; Van Tendeloo, G.; Martens, J.A.
  Title Catalytic carbon oxidation over ruthenium-based catalysts Type A1 Journal article
  Year 2006 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
  Volume 45 Issue 19 Pages 3106-3109
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000237533400016 Publication Date 2006-03-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1433-7851;1521-3773; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.994 Times cited 36 Open Access
  Notes Approved Most recent IF: 11.994; 2006 IF: 10.232
  Call Number UA @ lucian @ c:irua:59449 Serial 291
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Author Abakumov, A.M.; Hadermann, J.; Bals, S.; Nikolaev, I.V.; Antipov, E.V.; Van Tendeloo, G.
  Title Crystallographic shear structures as a route to anion-deficient perovskites Type A1 Journal article
  Year 2006 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
  Volume 45 Issue 40 Pages 6697-6700
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000241474500022 Publication Date 2006-09-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1433-7851;1521-3773; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.994 Times cited 62 Open Access
  Notes Approved Most recent IF: 11.994; 2006 IF: 10.232
  Call Number UA @ lucian @ c:irua:61689 Serial 589
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Author Kirschhock, C.E.A.; Liang, D.; Aerts, A.; Aerts, C.A.; Kremer, S.P.B.; Jacobs, P.A.; Van Tendeloo, G.; Martens, J.A.
  Title On the TEM and AFM evidence of zeosil nanoslabs present during the synthesis of silicalite-1 : reply Type L1 Letter to the editor
  Year 2004 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
  Volume 43 Issue 35 Pages 4562-4564
  Keywords L1 Letter to the editor; Electron microscopy for materials research (EMAT)
  Abstract
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000224008400003 Publication Date 2004-08-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1433-7851;1521-3773; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.994 Times cited Open Access
  Notes Fwo; Iap-Pai Approved Most recent IF: 11.994; 2004 IF: 9.161
  Call Number UA @ lucian @ c:irua:103253 Serial 2457
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Author Yan, L.; Niu, H.; Bridges, C.A.; Marshall, P.A.; Hadermann, J.; Van Tendeloo, G.; Chalker, P.R.; Rosseinsky, M.J.
  Title Unit-cell-level assembly of metastable transition-metal oxides by pulsed-laser deposition Type A1 Journal article
  Year 2007 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
  Volume 46 Issue 24 Pages 4539-4542
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000247500600026 Publication Date 2007-05-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1433-7851;1521-3773; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.994 Times cited 16 Open Access
  Notes Approved Most recent IF: 11.994; 2007 IF: 10.031
  Call Number UA @ lucian @ c:irua:65593 Serial 3812
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Author Folens, K.; Leus, K.; Nicomel, N.R.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Du Laing, G.; Van Der Voort, P.
  Title Fe3O4@MIL-101-A selective and regenerable adsorbent for the removal of as species from water Type A1 Journal article
  Year 2016 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume 2016 Issue 2016 Pages 4395-4401
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The chromium-based metal organic framework MIL-101(Cr) served as a host for the in situ synthesis of Fe3O4 nano particles. This hybrid nanomaterial was tested as an adsorbent for arsenite and arsenate species in groundwater and surface water and showed excellent affinity towards As-III and As-V species. The adsorption capacities of 121.5 and 80.0 mg g(-1) for arsenite and arsenate species, respectively, are unprecedented. The presence of Ca2+, Mg2+, and phosphate ions and natural organic matter does not affect the removal efficiency or the selectivity. The structural integrity of the hybrid nanomaterial was maintained during the adsorption process and even after desorption through phosphate elution. Additionally, no significant leaching of Cr or Fe species was observed.
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000386166900019 Publication Date 2016-04-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 27 Open Access
  Notes Approved Most recent IF: 2.444
  Call Number UA @ lucian @ c:irua:139220 Serial 4442
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Author Loreto, S.; Vanrompay, H.; Mertens, M.; Bals, S.; Meynen, V.
  Title The influence of acids on tuning the pore size of mesoporous TiO2 templated by non-ionic block copolymers Type A1 Journal article
  Year 2018 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume 2018 Issue 2018 Pages 62-65
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
  Abstract <script type='text/javascript'>document.write(unpmarked('We show the possibility to tune the pore size of mesoporous TiO2 templated by non-ionic block copolymers by adding different inorganic acids at well-chosen concentration. The effect of the inorganic anions on both the TiO2 cluster formation and the non-ionic block copolymers micelles is investigated to explain the experimental results.'));
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000419706000008 Publication Date 2017-12-19
  Series Editor Series Title Abbreviated Series Title
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  ISSN (up) 1434-1948 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 6 Open Access OpenAccess
  Notes ; This work was supported by the Research Foundation-Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). Hans Vanrompay gratefully acknowledges financial support by the Flemish Fund for Scientific Research (FWO grant 1S32617N). Sara Bals acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). ; ecas_Sara Approved Most recent IF: 2.444
  Call Number UA @ lucian @ c:irua:147897UA @ admin @ c:irua:147897 Serial 4881
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Author Fedotov, S.S.; Aksyonov, D.A.; Samarin, A.S.; Karakulina, O.M.; Hadermann, J.; Stevenson, K.J.; Khasanova, N.R.; Abakumov, A.M.; Antipov, E., V
  Title Tuning the crystal structure of A2CoPO4F(A=Li,Na) fluoride-phosphates : a new layered polymorph of LiNaCoPO4F Type A1 Journal article
  Year 2019 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume 2019 Issue 2019 Pages 4365-4372
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Co-containing fluoride-phosphates are of interest in sense of delivering high electrode potentials and attractive specific energy values as positive electrode materials for rechargeable batteries. In this paper we report on a new Co-based fluoride-phosphate, LiNaCoPO4F, with a layered structure (2D), which was Rietveld-refined based on X-ray powder diffraction data [P2(1)/c, a = 6.83881(4) angstrom, b = 11.23323(5) angstrom, c = 5.07654(2) angstrom, beta = 90.3517(5) degrees, V = 389.982(3) angstrom(3)] and validated by electron diffraction and high-resolution scanning transmission electron microscopy. The differential scanning calorimetry measurements revealed that 2D-LiNaCoPO4F forms in a narrow temperature range of 520-530 degrees C and irreversibly converts to the known 3D-LiNaCoPO4F modification (Pnma) above 530 degrees C. The non-carbon-coated 2D-LiNaCoPO4F shows reversible electrochemical activity in Li-ion cell in the potential range of 3.0-4.9 V vs. Li/Li+ with an average potential of approximate to 4.5 V and in Na-ion cell in the range of 3.0-4.5 V vs. Na/Na+ exhibiting a plateau profile centered around 4.2 V, in agreement with the calculated potentials by density functional theory. The energy barriers for both Li+ and Na+ migration in 2D-LiNaCoPO4F amount to 0.15 eV along the [001] direction rendering 2D-LiNaCoPO4F as a viable electrode material for high-power Li- and Na-ion rechargeable batteries. The discovery and stabilization of the 2D-LiNaCoPO4F polymorph indicates that temperature influence on the synthesis of A(2)MPO(4)F fluoride-phosphates needs more careful examination with perspective to unveil new structures.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000484135500001 Publication Date 2019-08-07
  Series Editor Series Title Abbreviated Series Title
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  ISSN (up) 1434-1948 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited Open Access
  Notes ; This work is supported by the Russian Science Foundation (grant 17-73-30006). The authors greatly thank Dr. D. Rupasov for TG-DSC experiments, B. D. Shmykov and A. I. Manoilov for assistance with sample preparation, the Skoltech Center for Energy Science and Technology and the Moscow State University Program of Development up to 2020. J. Hadermann and O. M. Karakulina acknowledge support from the FWO under grant G040116N. ; Approved Most recent IF: 2.444
  Call Number UA @ admin @ c:irua:162857 Serial 5403
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Author Müller, M.; Turner, S.; Lebedev, O.I.; Wang, Y.; Van Tendeloo, G.; Fischer, R.A.
  Title Au@MOF-5 and Au/Mox@MOF-5 (M = Zn, Ti; x = 1, 2) : preparation and microstructural characterisation Type A1 Journal article
  Year 2011 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume Issue 12 Pages 1876-1887
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The Zn-carboxylate-based porous coordination polymer MOF-5 [Zn4O(bdc)3] and the metal oxide loaded materials ZnO@MOF-5 and TiO2@MOF-5 were loaded in a second step with the precursor [ClAuCO] to yield intermediate materials denoted as [ClAuCO]@MOF-5, [ClAuCO]/ZnO@MOF-5 and [ClAuCO]/TiO2@MOF-5. These composites were decomposed to Au@MOF-5, Au/ZnO@MOF-5 and Au/TiO2@MOF-5 under hydrogen at 100 °C. The nanoparticle-loaded hybrid materials were characterised by powder X-ray diffraction (PXRD), IR spectroscopy, X-ray photoelectron spectroscopy (XPS) and N2 sorption measurements, which reveal an intact MOF-5 structure that maintains a high specific surface area. For Au@MOF-5, crystalline Au nanoparticles were distributed over the MOF matrix in a homogeneous fashion with a size of ca. 13 nm, evidenced by high resolution transmission electron microscopy. In the case of Au/ZnO@MOF-5, the Au and metal oxide particles of a few nm in size were coexistent in a given volume of the MOF-5 matrix and were not separated in different crystalline MOF particles. For the TiO2 loaded materials the oxide is preferentially located near the outer surface of the MOF particles, leading to an increase of larger exterior Au particles in comparison to very small interior Au particles as observed for the other materials. Au@MOF-5, Au/ZnO@MOF-5 and Au/TiO2@MOF-5 were tested in liquid-phase oxidation of alcohols. Preliminary results show a high activity for the Au loaded materials in this reaction. This observation is attributed to the microstructure of the composites with very small Au particles distributed homogeneously over the MOF matrix.
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000289644300004 Publication Date 2011-03-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 75 Open Access
  Notes Fwo; Esteem 026019 Approved Most recent IF: 2.444; 2011 IF: 3.049
  Call Number UA @ lucian @ c:irua:88644 Serial 205
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Author Carraro, G.; Maccato, C.; Bontempi, E.; Gasparotto, A.; Lebedev, O.I.; Turner, S.; Depero, L.E.; Van Tendeloo, G.; Barreca, D.
  Title Insights on growth and nanoscopic investigation of uncommon iron oxide polymorphs Type A1 Journal article
  Year 2013 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume Issue 31 Pages 5454-5461
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Si(100)-supported Fe2O3 nanomaterials were developed by a chemical vapor deposition (CVD) approach. The syntheses, which were performed at temperatures between 400 and 550 °C, selectively yielded the scarcely studied β- and ϵ-Fe2O3 polymorphs under O2 or O2 + H2O reaction environments, respectively. Correspondingly, the observed morphology underwent a progressive evolution from interconnected nanopyramids to vertically aligned nanorods. The present study aims to provide novel insights into Fe2O3 nano-organization by a systematic investigation of the system structure/morphology and of their interrelations with growth conditions. In particular, for the first time, the β- and ϵ-Fe2O3 preparation process has been accompanied by a thorough multitechnique investigation, which, beyond X-ray photoelectron spectroscopy (XPS) and field-emission scanning electron microscopy (FESEM), is carried out by X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDXS), atomic force microscopy (AFM), high-resolution transmission electron microscopy (HRTEM), electron diffraction (ED), scanning TEM electron energy-loss spectroscopy (STEM-EELS), and high-angle annular dark-field STEM (HAADF-STEM). Remarkably, the target materials showed a high structural and compositional homogeneity throughout the whole thickness of the nanodeposit. In particular, spatially resolved EELS chemical maps through the spectrum imaging (SI) technique enabled us to gain important information on the local Fe coordination, which is of crucial importance in determining the system reactivity. The described preparation method is in fact a powerful tool to simultaneously tailor phase composition and morphology of iron(III) oxide nanomaterials, the potential applications of which include photocatalysis, magnetic devices, gas sensors, and anodes for Li-ion batteries.
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000330567000009 Publication Date 2013-10-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 18 Open Access
  Notes Fwo; Countatoms Approved Most recent IF: 2.444; 2013 IF: 2.965
  Call Number UA @ lucian @ c:irua:110946 Serial 1676
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Author Meilikhov, M.; Yusenko, K.; Esken, D.; Turner, S.; Van Tendeloo, G.; Fischer, R.A.
  Title Metals@MOFs – loading MOFs with metal nanoparticles for hybrid functions Type A1 Journal article
  Year 2010 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume 2010 Issue 24 Pages 3701-3714
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Metalorganic frameworks (MOFs) as well as porous coordination polymers (PCPs) are porous, organicinorganic hybrid solids with zeolite-like structures and properties. Due to their extraordinarily high surface area and well defined pore structure MOFs can be used for the stabilization of metal nanoparticles with adjustable size. The embedded metal nanoparticles are still accessible for other reagents due to the high porosity of the MOF systems. This fact makes metal@MOF systems especially interesting for heterogeneous catalysis, gas storage and chemical sensing. This review compiles the cases of metal nanoparticles supported by or embedded into MOFs reported so far and the main aspects and problems associated with these novel nanocomposite systems. The determination of the dispersion and the location of the particles at the MOF support, the control of the loading degree and its effect on the catalytic activity of the system are discussed as well as the partial degradation of the MOF structure upon particle formation. Examples of the introduction of stabilizing groups into the MOF network that direct the loading and can influence the size and shape of the embedded particles are still rare and point into the possible direction of future investigations. Finally, the formation of bimetallic nanoparticles, which are stabilized and supported by a MOF network, will also be reviewed.
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000281684300001 Publication Date 2010-07-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 366 Open Access
  Notes Esteem 026019 Approved Most recent IF: 2.444; 2010 IF: 2.910
  Call Number UA @ lucian @ c:irua:85495 Serial 2014
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Author Vernimmen, J.; Meynen, V.; Herregods, S.J.F.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Cool, P.
  Title New insights in the formation of combined zeolitic/mesoporous materials by using a one-pot templating synthesis Type A1 Journal article
  Year 2011 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume Issue 27 Pages 4234-4240
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
  Abstract Zeolitic growth is often absent or occurs in separate phases when synthetic strategies based on the combination of zeolite templates and mesopore templating agents are applied. In this work, zeolitic growth and mesopore formation have been investigated at different temperatures by applying a one-pot templating approach, based on a TS-1 zeolite synthesis whereby part of the microtemplate (tetrapropylammonium hydroxide, TPAOH) is replaced by a mesotemplate (hexadecyltrimethylammonium bromide, CTMABr). Moreover, the synthesis duration and the molar ratio of the microtemplate/mesotemplate have also been studied. The different syntheses clearly show the inherent competitive mechanism between zeolitic growth and mesopore formation. These insights have led to the conclusion that by following a one-pot templating strategy with standard, nonexotic commercial templates, i.e. CTMABr and TPAOH, it is not possible to develop a true hierarchical mesoporous zeolite, meaning a mesoporous siliceous material with highly crystalline zeolitic walls. The resultant materials are instead combined zeolitic/mesoporous composite structures with, however, highly tuneable and controllable porosity characteristics.
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000296143500014 Publication Date 2011-08-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 7 Open Access
  Notes Fwo Approved Most recent IF: 2.444; 2011 IF: 3.049
  Call Number UA @ lucian @ c:irua:91574 Serial 2315
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Author Isaeva, A.A.; Makarevich, O.N.; Kutznetsov, A.N.; Doert, T.; Abakumov, A.M.; Van Tendeloo, G.
  Title Mixed tellurides Ni3-xGaTe2 (0\leq x\leq0.65): crystal and electronic structures, properties, and nickel deficiency effects on vacancy ordering Type A1 Journal article
  Year 2010 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume Issue 9 Pages 1395-1404
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The Ni3-xGaTe2 series of compounds (0 x 0.65) was synthesized by a high-temperature ceramic technique at 750 °C. Crystal structures of three compounds in the series were determined by X-ray powder diffraction: Ni2.98(1)GaTe2 (RI = 0.042, Rp = 0.023, Rwp = 0.035), Ni2.79(1)GaTe2 (RI = 0.053, Rp = 0.028, Rwp = 0.039), Ni2.58(1)GaTe2 (RI = 0.081, Rp = 0.037, Rwp = 0.056); the structures were verified by electron diffraction and, for the former compound, high-resolution electron microscopy. The compounds crystallize in a hexagonal lattice with P63/mmc, and the structures can be regarded as a hexagonal close-packed array with a -Ga-Te-Te- stacking sequence. The octahedral and trigonal bipyramidal voids in the hcp structure are selectively filled with Ni atoms to form one entirely occupied and two partially occupied sites, thus allowing variations in the nickel content in the series of compounds Ni3-xGaTe2 (0 x 0.65). A superstructure with asup = 2asub (P63/mmc) has been identified for Ni3-xGaTe2 (0.5 x 0.65) by electron diffraction. Real-space, high-resolution images confirm an ordering of Ni atoms and vacancies inthe ab plane. Quantum-chemical calculations performed forNi3-xGaTe2 (x = 0, 0.25, 0.75, 1) suggest anisotropic metallic conductivity and Pauli paramagnetic behavior that are experimentally confirmed for Ni3GaTe2.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000276370300009 Publication Date 2010-02-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948;1099-0682; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 8 Open Access
  Notes Approved Most recent IF: 2.444; 2010 IF: 2.910
  Call Number UA @ lucian @ c:irua:82266 Serial 2090
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Author Avila-Brande, D.; Otero-Díaz, L.C.; Landa-Cánovas, A.R.; Bals, S.; Van Tendeloo, G.
  Title A new Bi4Mn1/3W2/3O8Cl Sillén-Aurivillius intergrowth: synthesis and structural characterisation by quantitative transmission electron microscopy Type A1 Journal article
  Year 2006 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume Issue 9 Pages 1853-1858
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The synthesis and structural characterisation of a new phase with nominal composition Bi4Mn1/3W2/3O8Cl is presented. Conventional and analytical transmission electron microscopy are used to determine the composition, unit-cell symmetry and space group of the compound, whereas a structural model is deducted by exit-wave reconstruction in the transmission electron microscope. This technique allows the microscope information limit of 1.1 angstrom to be reached and the (light) oxygen atoms in the presence of heavier atoms (Bi, W, Mn) to be imaged. The average structure is refined from Xray powder diffraction data using the Rietveld method yielding an orthorhombic unit cell with lattice parameters a 5.467(4) angstrom, b = 5.466(7) angstrom and c = 14.159(3) angstrom and space group Cm2m, which could be described as a Sillen-Aurivillius intergrowth. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000237617800016 Publication Date 2006-03-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1434-1948;1099-0682; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited 12 Open Access
  Notes Approved Most recent IF: 2.444; 2006 IF: 2.704
  Call Number UA @ lucian @ c:irua:59436 Serial 2335
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Author Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H.
  Title Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 Type A1 Journal article
  Year 2016 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 17 Issue 17 Pages 3985-3991
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material.
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  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000389534800018 Publication Date 2016-09-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 12 Open Access
  Notes ; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; Approved Most recent IF: 3.075
  Call Number UA @ lucian @ c:irua:140245 Serial 4458
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Author Smits, M.; Ling, Y.; Lenaerts, S.; Van Doorslaer, S.
  Title Photocatalytic removal of soot : unravelling of the reaction mechanism by EPR and in situ FTIR spectroscopy Type A1 Journal article
  Year 2012 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 13 Issue 18 Pages 4251-4257
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Photocatalytic soot oxidation is studied on P25 TiO2 as an important model reaction for self-cleaning processes by means of electron paramagnetic resonance (EPR) and Fourier transform infrared (FTIR) spectroscopy. Contacting of carbon black with P25 leads on the one hand to a reduction of the local dioxygen concentration in the powder. On the other hand, the weakly adsorbed radicals on the carbon particles are likely to act as alternative traps for the photogenerated conduction-band electrons. We find furthermore that the presence of dioxygen and oxygen-related radicals is vital for the photocatalytic soot degradation. The complete oxidation of soot to CO2 is evidenced by in situ FTIR spectroscopy, no intermediate CO is detected during the photocatalytic process.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000313692600026 Publication Date 2012-11-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 9 Open Access
  Notes ; This work was supported by the University of Antwerp (PhD grants of M. S. and Y.L.). We would like to thank Birger Hauchecorne for the scientific discussion. ; Approved Most recent IF: 3.075; 2012 IF: 3.349
  Call Number UA @ admin @ c:irua:104568 Serial 5980
Permanent link to this record
 

 
Author Bafekry, A.; Stampfl, C.; Shayesteh, S.F.
  Title A first-principles study of C3N nanostructures : control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons Type A1 Journal article
  Year 2020 Publication Chemphyschem Abbreviated Journal Chemphyschem
  Volume 21 Issue 2 Pages 164-174
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C3N which has recently been synthesized. We investigate how the number of layers affect the electronic properties by considering monolayer, bilayer and trilayer structures, with different stacking of the layers. We find that a transition from semiconducting to metallic character occurs which could offer potential applications in future nanoelectronic devices. We also study the affect of width of C3N nanoribbons, as well as the radius and length of C3N nanotubes, on the atomic, electronic and magnetic properties. Our results show that these properties can be modified depending on these dimensions, and depend markedly on the nature of the edge states. Functionalization of the nanostructures by the adsorption of H adatoms is found induce metallic, half-metallic, semiconducting and ferromagnetic behavior, which offers an approach to tailor the properties, as can the application of strain. Our calculations give insight into this new family of C3N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000503453100001 Publication Date 2019-11-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.9 Times cited 27 Open Access
  Notes ; ; Approved Most recent IF: 2.9; 2020 IF: 3.075
  Call Number UA @ admin @ c:irua:165045 Serial 6282
Permanent link to this record
 

 
Author Proost, J.; Blaffart, F.; Turner, S.; Idrissi, H.
  Title On the Origin of Damped Electrochemical Oscillations at Silicon Anodes (Revisited) Type A1 Journal article
  Year 2014 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 15 Issue 14 Pages 3116-3124
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Electrochemical oscillations accompanying the formation of anodic silica have been shown in the past to be correlated with rather abrupt changes in the mechanical stress state of the silica film, commonly associated with some kind of fracture or porosification of the oxide. To advance the understanding on the origin of such oscillations in fluoride-free electrolytes, we have revisited a seminal experiment reported by Lehmann almost two decades ago. We thereby demonstrate that the oscillations are not stress-induced, and do not originate from a morphological transformation of the oxide in the course of anodisation. Alternatively, the mechanical features accompanying the oscillations can be explained by a partial relaxation of the field-induced electrostrictive stress. Furthermore, our observations suggest that the oscillation mechanism more likely results from a periodic depolarisation of the anodic silica.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000342770500029 Publication Date 2014-08-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 5 Open Access
  Notes Approved Most recent IF: 3.075; 2014 IF: 3.419
  Call Number UA @ lucian @ c:irua:121086 Serial 2444
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Author Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
  Title Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme Type A1 Journal article
  Year 2013 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 14 Issue 13 Pages 2939-2946
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000324316000014 Publication Date 2013-07-15
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 9 Open Access
  Notes Approved Most recent IF: 3.075; 2013 IF: 3.360
  Call Number UA @ lucian @ c:irua:112278 Serial 3923
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Author Armelao, L.; Barreca, D.; Bottaro, G.; Gasparotto, A.; Maccato, C.; Tondello, E.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G.; Štangar, U.L.
  Title Rational design of Ag/TiO2 nanosystems by a combined RF-sputtering/sol-gel approach Type A1 Journal article
  Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 10 Issue 18 Pages 3249-3259
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The present work is devoted to the preparation of Ag/TiO2 nanosystems by an original synthetic strategy, based on the radio-frequency (RF) sputtering of silver particles on titania-based xerogels prepared by the sol-gel (SG) route. This approach takes advantage of the synergy between the microporous xerogel structure and the infiltration power characterizing RF-sputtering, whose combination enables the obtainment of a tailored dispersion of Ag-containing particles into the titania matrix. In addition, the systems chemico-physical features can be tuned further through proper ex situ thermal treatments in air at 400 and 600 °C. The synthesized composites are extensively characterized by the joint use of complementary techniques, that is, X-ray photoelectron and X-ray excited Auger electron spectroscopies (XPS, XE-AES), secondary ion mass spectrometry (SIMS), glancing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), electron diffraction (ED), high-angle annular dark field scanning TEM (HAADF-STEM), energy-filtered TEM (EF-TEM) and optical absorption spectroscopy. Finally, the photocatalytic performances of selected samples in the decomposition of the azo-dye Plasmocorinth B are preliminarily investigated. The obtained results highlight the possibility of tailoring the system characteristics over a broad range, directly influencing their eventual functional properties.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000273410600015 Publication Date 2009-10-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 56 Open Access
  Notes Esteem 026019 Approved Most recent IF: 3.075; 2009 IF: 3.453
  Call Number UA @ lucian @ c:irua:80561 Serial 2811
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Author Felten, A.; Suarez-Martinez, I.; Ke, X.; Van Tendeloo, G.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Bittencourt, C.; Ewels, C.P.
  Title The role of oxygen at the interface between titanium and carbon nanotubes Type A1 Journal article
  Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 10 Issue 11 Pages 1799-1804
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube and carbide formation is observed at the interface which indicates strong interaction. Nevertheless, the presence of oxygen between the Ti and the CNTs significantly weakens the Ti-CNT interaction. Ti atoms at the surface will preferentially bond to oxygenated sites. Potential sources of oxygen impurities are examined, namely oxygen from any residual atmosphere and pre-existing oxygen impurities on the nanotube surface, which we enhance through oxygen plasma surface pre-treatment. Variation in literature data concerning Ohmic contacts between Ti and carbon nanotubes is explained via sample pre-treatment and differing vacuum levels, and we suggest improved treatment routes for reliable Schottky barrier-free Ti-nanotube contact formation.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000268817800015 Publication Date 2009-05-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 38 Open Access
  Notes Pai Approved Most recent IF: 3.075; 2009 IF: 3.453
  Call Number UA @ lucian @ c:irua:77939 Serial 2918
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Author Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O.
  Title Spectroscopy and defect identification for fluorinated carbon nanotubes Type A1 Journal article
  Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 10 Issue 6 Pages 920-925
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio-frequency (rf) plasma. High-resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High-resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000265469200011 Publication Date 2009-03-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 14 Open Access
  Notes Iuap; Fwo Approved Most recent IF: 3.075; 2009 IF: 3.453
  Call Number UA @ lucian @ c:irua:77315 Serial 3073
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Author Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G.
  Title ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications Type A1 Journal article
  Year 2010 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
  Volume 11 Issue 11 Pages 2337-2340
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000281061500008 Publication Date 2010-06-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.075 Times cited 38 Open Access
  Notes Esteem 026019 Approved Most recent IF: 3.075; 2010 IF: 3.340
  Call Number UA @ lucian @ c:irua:84594 Serial 3935
Permanent link to this record
 

 
Author Pilehvar, S.; Dardenne, F.; Blust, R.; De Wael, K.
  Title Electrochemical sensing of phenicol antibiotics at gold Type A1 Journal article
  Year 2012 Publication International journal of electrochemical science Abbreviated Journal Int J Electrochem Sc
  Volume 7 Issue 6 Pages 5000-5011
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract Phenicols are an effective and a broad spectrum class of antibiotics which has lost favour due to their side effects on human health. A rapid and sensitive electrochemical detection system is developed for the simultaneous detection of chloramphenicol (CAP), thiamphenicol (TAP) and florfenicol (FF). The electrochemical behaviour of CAP in the presence of its derivatives was investigated by cyclic voltammetry (CV) and square wave voltammetry (SWV). At a gold electrode, CAP gives rise to a sensitive cathodic peak at −0.68V (versus SCE) in a tris buffer solution (pH 7.6). This behavior gives us the opportunity to introduce a method for sensing CAP electrochemically in the presence of its derivatives. Calibration graphs were linear in the 2.5-7.4 μmol L-1 concentration range. Deviations from linearity were observed for higher concentrations and this was interpreted to be due to kinetic limitation caused by the saturation of CAP and its reduction products onto the gold electrode surface. A limit of detection of 1 μmol L-1 was found.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1452-3981 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.469 Times cited Open Access
  Notes ; ; Approved Most recent IF: 1.469; 2012 IF: NA
  Call Number UA @ admin @ c:irua:98344 Serial 5595
Permanent link to this record
 

 
Author De Wael, K.; Verstraete, A.; van Vlierberghe, S.; Dejonghe, W.; Dubruel, P.; Adriaens, A.
  Title The electrochemistry of a gelatin modified gold electrode Type A1 Journal article
  Year 2011 Publication International journal of electrochemical science Abbreviated Journal Int J Electrochem Sc
  Volume 6 Issue 6 Pages 1810-1819
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract This paper discusses the electrochemical behaviour of gelatin coated gold electrodes in physiological pH conditions in a potential window −1.5 till 1.0 V vs SCE by performing cyclic voltammetry. A comparison is made between gelatin A and gelatin B, which have respectively a positive and a negative net charge at physiological pH. The deposition of gelatin onto the gold surface is confirmed by means of attenuated total reflection-infrared (ATR-IR) spectroscopic analyses.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1452-3981 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
  Impact Factor 1.469 Times cited Open Access
  Notes ; The authors would like to acknowledge the Flemish Institute for Technological Research (VITO, Belgium) and the Research Foundation-Flanders (FWO, Belgium) for the Ph.D. funding granted to Annelies Verstraete. Karolien De Wael and Sandra Van Vlierberghe are also grateful to the Research Foundation-Flanders (FWO, Belgium) for their postdoctoral fellowship. ; Approved Most recent IF: 1.469; 2011 IF: 3.729
  Call Number UA @ admin @ c:irua:89617 Serial 5598
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Author Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B.
  Title The role of hydrogen during Pt-Ga nanocatalyst formation Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 18 Issue 18 Pages 3234-3243
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles.
  Address Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000369506000106 Publication Date 2016-01-04
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 10 Open Access
  Notes This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. Approved Most recent IF: 4.123
  Call Number c:irua:132315 Serial 4000
Permanent link to this record
 

 
Author Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
  Title First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 18 Issue 18 Pages 20542-20549
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency.
  Address EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000381428600058 Publication Date 2016-07-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 34 Open Access
  Notes We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. Approved Most recent IF: 4.123
  Call Number c:irua:135091 Serial 4112
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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M.
  Title A first-principles study of stable few-layer penta-silicene Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 18 Issue 18 Pages 18486-18492
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000379486200077 Publication Date 2016-06-15
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 42 Open Access
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; Approved Most recent IF: 4.123
  Call Number UA @ lucian @ c:irua:134942 Serial 4132
Permanent link to this record
 

 
Author Çakir, D.; Peeters, F.M.
  Title Fluorographane : a promising material for bipolar doping of MoS2 Type A1 Journal article
  Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 17 Issue 17 Pages 27636-27641
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000363193800043 Publication Date 2015-09-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 7 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; Approved Most recent IF: 4.123; 2015 IF: 4.493
  Call Number UA @ lucian @ c:irua:129477 Serial 4182
Permanent link to this record
 

 
Author Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L.
  Title Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 18 Issue 18 Pages 141-148
  Keywords A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
  Abstract Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000368755500014 Publication Date 2015-11-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN (up) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 31 Open Access Not_Open_Access
  Notes ; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; Approved Most recent IF: 4.123
  Call Number UA @ lucian @ c:irua:131589 Serial 4184
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