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Author Ryabova, A.S.; Bonnefont, A.; Zagrebin, P.; Poux, T.; Sena, R.P.; Hadermann, J.; Abakumov, A.M.; Kerangueven, G.; Istomin, S.Y.; Antipov, E.V.; Tsirlina, G.A.; Savinova, E.R. doi  openurl
  Title Study of hydrogen peroxide reactions on manganese oxides as a tool to decode the oxygen reduction reaction mechanism Type A1 Journal article
  Year 2016 Publication ChemElectroChem Abbreviated Journal Chemelectrochem  
  Volume 3 Issue 3 Pages 1667-1677  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Hydrogen peroxide has been detected as a reaction intermediate in the electrochemical oxygen reduction reaction (ORR) on transition-metal oxides and other electrode materials. In this work, we studied the electrocatalytic and catalytic reactions of hydrogen peroxide on a set of Mn oxides, Mn2O3, MnOOH, LaMnO3, MnO2, and Mn3O4, that adopt different crystal structures to shed light on the mechanism of the ORR on these materials. We then combined experiment with kinetic modeling with the objective to correlate the differences in the ORR activity to the kinetics of the elementary reaction steps, and we uncovered the importance of structural and compositional factors in the catalytic activity of the Mn oxides. We concluded that the exceptional activity of Mn2O3 in the ORR is due to its high catalytic activity both in the reduction of oxygen to hydrogen peroxide and in the decomposition of the latter, and furthermore, we proposed a tentative link between crystal structure and reactivity.  
  Address  
  Corporate Author Thesis  
  Publisher Wiley Place of Publication Place of publication unknown Editor  
  Language Wos 000388377200019 Publication Date 2016-07-14  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.136 Times cited 20 Open Access  
  Notes Approved Most recent IF: 4.136  
  Call Number UA @ lucian @ c:irua:139202 Serial 4449  
Permanent link to this record
 
 
Author Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K. pdf  url
doi  openurl
  Title Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings Type A1 Journal article
  Year 2017 Publication Analytical chemistry Abbreviated Journal Anal Chem  
  Volume 89 Issue 89 Pages 3326-3334  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000397478300015 Publication Date 2017-02-23  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.32 Times cited 7 Open Access OpenAccess  
  Notes ; 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 Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; Approved Most recent IF: 6.32  
  Call Number UA @ lucian @ c:irua:140886 Serial 4451  
Permanent link to this record
 
 
Author Kuno, Y.; Tassel, C.; Fujita, K.; Batuk, D.; Abakumov, A.M.; Shitara, K.; Kuwabara, A.; Moriwake, H.; Watabe, D.; Ritter, C.; Brown, C.M.; Yamamoto, T.; Takeiri, F.; Abe, R.; Kobayashi, Y.; Tanaka, K.; Kageyama, H. pdf  doi
openurl 
  Title ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure Type A1 Journal article
  Year 2016 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 138 Issue 138 Pages 15950-15955  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R (3) over barc) high-temperature LiNbO3-type structure (HTLN-type). The stabilization of the HTLN-type structure down to low temperatures (at least 20 K) makes it possible to investigate not only the stability of this phase, but also the phase transition to a noncentrosymmetric (R3c) LiNbO3-type structure (LN-type) which is yet to be clarified. Synchrotron and neutron diffraction studies in combination with transmission electron microscopy show that Zn is located at a disordered 12c site instead of 6a, implying an order disorder mechanism of the phase transition. It is found that the dosed d-shell of Zn2+, as well as the high-valent Ta5+ ion, is responsible for the stabilization of the HTLN-type structure, affording a novel quasitriangular ZnO2N coordination. Interestingly, only 3% Zn substitution for MnTaO2N induces a phase transition from LN- to HTLN-type structure, implying the proximity in energy between the two structural types, which is supported by the first-principles calculations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000389962800032 Publication Date 2016-11-18  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited 13 Open Access  
  Notes Approved Most recent IF: 13.858  
  Call Number UA @ lucian @ c:irua:140298 Serial 4452  
Permanent link to this record
 
 
Author Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. pdf  url
doi  openurl
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000389534800018 Publication Date 2016-09-29  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 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 Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H. pdf  url
doi  openurl
  Title Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity Type A1 Journal article
  Year 2017 Publication Materials chemistry and physics Abbreviated Journal Mater Chem Phys  
  Volume 186 Issue 186 Pages 353-364  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000390621200044 Publication Date 2016-11-04  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0254-0584 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.084 Times cited 17 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.084  
  Call Number UA @ lucian @ c:irua:140333 Serial 4465  
Permanent link to this record
 
 
Author Blommaerts, N.; Asapu, R.; Claes, N.; Bals, S.; Lenaerts, S.; Verbruggen, S.W. pdf  url
doi  openurl
  Title Gas phase photocatalytic spiral reactor for fast and efficient pollutant degradation Type A1 Journal article
  Year 2017 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 316 Issue 316 Pages 850-856  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Photocatalytic reactors for the degradation of gaseous organic pollutants often suffer from major limitations such as small reaction area, sub-optimal irradiation conditions and thus limited reaction rate. In this work, an alternative solution is presented that involves a glass tube coated on the inside with (silvermodified) TiO2 and spiraled around a UVA lamp. First, the spiral reactor is coated from the inside with TiO2 using an experimentally verified procedure that is optimized toward UV light transmission. This procedure is kept as simple as possible and involves a single casting step of a 1 wt% suspension of TiO2 in ethanol through the spiral. This results in a coated tube that absorbs nearly all incident UV light under the experimental conditions used. The optimized coated spiral reactor is then benchmarked to a conventional annular photoreactor of the same outer dimensions and total catalyst loading over a broad range of experimental conditions. Although residence time distribution experiments indicate slightly longer dwelling of molecules in the spiral reactor, no significant difference in by-passing of gas between the spiral reactor and the annular reactor can be claimed. Acetaldehyde degradation efficiency of 100% is obtained with the spiral reactor for a residence time as low as 60 s, whereas the annular reactor could not achieve full degradation even at 1000 s residence time. In a final case study, addition of long-term stable silver nanoparticles, protected by an ultra-thin polymer shell applied via the layer-by-layer (LbL) method, to the spiral reactor coating is shown to double the degradation efficiency and provides an interesting strategy to cope with higher pollutant concentrations without changing the overall dimensions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000398985200089 Publication Date 2017-02-08  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 30 Open Access OpenAccess  
  Notes N.B. wishes to thank the University of Antwerp – Belgium for financial support. N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078- COLOURATOM). S.W.V. acknowledges the Research Foundation – Flanders (FWO) for a postdoctoral fellowship. (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); ecas_sara Approved Most recent IF: 6.216  
  Call Number EMAT @ emat @ c:irua:140925UA @ admin @ c:irua:140925 Serial 4481  
Permanent link to this record
 
 
Author Tunca, B.; Lapauw, T.; Karakulina, O.M.; Batuk, M.; Cabioc’h, T.; Hadermann, J.; Delville, R.; Lambrinou, K.; Vleugels, J. pdf  url
doi  openurl
  Title Synthesis of MAX Phases in the Zr-Ti-Al-C System Type A1 Journal article
  Year 2017 Publication Inorganic chemistry Abbreviated Journal Inorg Chem  
  Volume 56 Issue 56 Pages 3489-3498  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract This study reports on the synthesis and characterization of MAX phases in the (Zr,Ti)n+1AlCn system. The MAX phases were synthesized by reactive hot pressing and pressureless sintering in the 1350–1700 °C temperature range. The produced ceramics contained large fractions of 211 and 312 (n = 1, 2) MAX phases, while strong evidence of a 413 (n = 3) stacking was found. Moreover, (Zr,Ti)C, ZrAl2, ZrAl3, and Zr2Al3 were present as secondary phases. In general, the lattice parameters of the hexagonal 211 and 312 phases followed Vegard’s law over the complete Zr-Ti solid solution range, but the 312 phase showed a non-negligible deviation from Vegard’s law around the (Zr0.33,Ti0.67)3Al1.2C1.6 stoichiometry. High-resolution scanning transmission electron microscopy combined with X-ray diffraction demonstrated ordering of the Zr and Ti atoms in the 312 phase, whereby Zr atoms occupied preferentially the central position in the close-packed M6X octahedral layers. The same ordering was also observed in 413 stackings present within the 312 phase. The decomposition of the secondary (Zr,Ti)C phase was attributed to the miscibility gap in the ZrC-TiC system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000397171100045 Publication Date 2017-03-20  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.857 Times cited 26 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G.0431.10N.F ; Agentschap voor Innovatie door Wetenschap en Technologie, 131081 ; European Atomic Energy Community, 604862 ; SCK-CEN Academy for Nuclear Science and Technology; Hercules Foundation, Project/Award no: AKUL/1319 Project/Award no: ZW09-09 ; Approved Most recent IF: 4.857  
  Call Number EMAT @ emat @ c:irua:141794 Serial 4491  
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Author van der Stam, W.; Geuchies, J.J.; Altantzis, T.; van den Bos, K.H.W.; Meeldijk, J.D.; Van Aert, S.; Bals, S.; Vanmaekelbergh, D.; de Mello Donega, C. pdf  url
doi  openurl
  Title Highly Emissive Divalent-Ion-Doped Colloidal CsPb1–xMxBr3Perovskite Nanocrystals through Cation Exchange Type A1 Journal article
  Year 2017 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 139 Issue 139 Pages 4087-4097  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Colloidal CsPbX3 (X = Br, Cl, and I) perovskite nanocrystals (NCs) have emerged as promising phosphors and solar cell materials due to their remarkable optoelectronic properties. These properties can be tailored by not only controlling the size and shape of the NCs but also postsynthetic composition tuning through topotactic

anion exchange. In contrast, property control by cation exchange is still underdeveloped for colloidal CsPbX3 NCs. Here, we present a method that allows partial cation exchange in colloidal CsPbBr3 NCs, whereby Pb2+ is exchanged for several isovalent cations, resulting in doped CsPb1−xMxBr3 NCs (M= Sn2+, Cd2+, and Zn2+; 0 < x ≤ 0.1), with preservation of the original NC shape. The size of the parent NCs is also preserved in the product NCs, apart from a small (few

%) contraction of the unit cells upon incorporation of the guest cations. The partial Pb2+ for M2+ exchange leads to a blue-shift of the optical spectra, while maintaining the high photoluminescence quantum yields (>50%), sharp absorption features, and narrow emission of the parent CsPbBr3 NCs. The blue-shift in the optical spectra is attributed to the lattice contraction that accompanies the Pb2+ for M2+ cation exchange and is observed to scale linearly with the lattice contraction. This work opens up new possibilities to engineer the properties of halide perovskite NCs, which to date are demonstrated to be the only known

system where cation and anion exchange reactions can be sequentially combined while preserving the original NC shape, resulting in compositionally diverse perovskite NCs.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000397477700027 Publication Date 2017-03-10  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited 535 Open Access OpenAccess  
  Notes W.v.d.S. and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under grant number ECHO.712.012.001. J.J.G. and D.V. acknowledge financial support from the Debye Graduate program. S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). K.H.W.v.d.B., S.B., S.V.A. and T.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0368.15N, G.0369.15N), a Ph.D. grant to K.H.W.v.d.B, and a postdoctoral research grant to T.A. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 13.858  
  Call Number EMAT @ emat @ c:irua:141754UA @ admin @ c:irua:141754 Serial 4482  
Permanent link to this record
 
 
Author Batuk, D.; Batuk, M.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Tyablikov, O.A.; Hadermann, J.; Abakumov, A.M. pdf  doi
openurl 
  Title Crystal Structure, Defects, Magnetic and Dielectric Properties of the Layered Bi3n+1Ti7Fe3n-3,O9n+11 Perovskite-Anatase lntergrowths Type A1 Journal article
  Year 2017 Publication Inorganic chemistry Abbreviated Journal Inorg Chem  
  Volume 56 Issue 56 Pages 931-942  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The Bi3n+1Ti7Fe3n-3,O9n+11 materials are built of (001)(p) plane parallel perovskite blocks with a thickness of n (Ti,Fe)O-6 octahedra, separated by periodic translational interfaces. The interfaces are based on anatase-like chains of edge -sharing (Ti,Fe)O-6 octahedra. Together with the octahedra of the perovskite blocks, they create S-shaped tunnels stabilized by lone pair Bi3+ cations. In this work, the structure of the n = 4-6 Bi3n+1Ti7Fe3n-3,O9n+11 homologues is analyzed in detail using advanced transmission electron microscopy, powder X-ray diffraction, and Mossbauer spectroscopy. The connectivity of the anatase-like chains to the perovskite blocks results in,a 3ap periodicity along the interfaces, so that they can be located either on top of each other or with shifts of +/- a(p) along [100](p). The ordered arrangement of the interfaces gives rise to orthorhombic Immm and monoclinic A2/m polymorphs with the unit cell parameters a = 3a(p), b = b(p), c = 2(n + 1)c(p) and a = 3a(p), b = b(p), c = 2(n + 1)c(p) – a(p), respectively. While the n = 3 compound is orthorhombic, the monoclinic modification is more favorable in higher homologues. The Bi3n+1Ti7Fe3n-3,O9n+11 structures demonstrate intricate patterns of atomic displacements in the perovskite blocks, which are supported by the stereochemical activity of the Bi3+ cations. These patterns are coupled to the cationic coordination of the oxygen atoms in the (Ti,Fe)O-2 layers at the border of the perovskite blocks. The coupling is strong in the 1/ = 3, 4 homologues, but gradually reduces with the increasing thickness of the perovskite blocks, so that, in the n = 6 compound, the dominant mode of atomic displacements is aligned along the interface planes. The displacements in the adjacent perovskite blocks tend to order antiparallel, resulting in an overall antipolar structure. The Bi3n+1Ti7Fe3n-3,O9n+11 materials demonstrate an unusual diversity of structure defects. The n = 4-6 homologues are robust antiferromagnets below T-N = 135, 220, and 295 K, respectively. They show a high dielectric constant that weakly increases with temperature and is relatively insensitive to the Ti/Fe ratio.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Easton, Pa Editor  
  Language Wos 000392262400029 Publication Date 2016-12-25  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.857 Times cited 3 Open Access Not_Open_Access  
  Notes ; The work was supported by the Russian Science Foundation (grant 14-13-00680). ; Approved Most recent IF: 4.857  
  Call Number UA @ lucian @ c:irua:141471 Serial 4495  
Permanent link to this record
 
 
Author Belov, I.; Paulussen, S.; Bogaerts, A. pdf  openurl
  Title Analysis and comparison of the co2 and co dielectric barrier discharge solid products Type P1 Proceeding
  Year 2016 Publication Hakone Xv: International Symposium On High Pressure Low Temperature Plasma Chemistry: With Joint Cost Td1208 Workshop: Non-equilibrium Plasmas With Liquids For Water And Surface Treatment Abbreviated Journal  
  Volume Issue Pages  
  Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The CO and CO2 Dielectric Barrier Discharges (DBD) and their solid products were analyzed keeping similar energy input regimes. Gas chromatography analysis revealed the presence of CO2, CO and O-2 mixture in the exhaust of the CO2 DBD, while no O-2 was found when CO was used as a feed gas. It was shown that the C-2 Swan lines observed with optical emission spectroscopy were distinct in the CO plasma while they were not observed in the CO2 emission spectrum. Also the solid products of the plasmas exhibited remarkable differences. Nanoparticles with a diameter between10 and 300 nm, composed of Fe, O and C (Fe: O: C similar to 13: 50: 30) were produced by the CO2 DBD, while microscopic dendrite-like carbon structure (C: O similar to 73: 27) were formed in the CO plasma. The growth rate in the CO2 and CO DBDs was evaluated to be on the level of 0.15 mg/min and 15 mg/min, respectively. The difference of the CO and CO2 discharges and their products might be attributed to the oxygen content in the latter (6.4 mol.% O-2 in the exhaust) and subsequent etching of the carbonaceous film.  
  Address  
  Corporate Author Thesis  
  Publisher Masarykova univ Place of Publication Brno Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-80-210-8318-9 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:141554 Serial 4516  
Permanent link to this record
 
 
Author Mueller, G.; Stahnke, F.; Bleiner, D. pdf  doi
openurl 
  Title Fast steel-cleanness characterization by means of laser-assisted plasma spectrometric methods Type A1 Journal article
  Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry T2 – 34th Colloquium Spectroscopicum Internationale, SEP 04-09, 2005, Univ Antwerp, Antwerp, BELGIUM Abbreviated Journal Talanta  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Laser-assisted plasma spectrometry is a palette of analytical techniques (L-OES, LA-ICP-MS) capable of fast spatially-resolved elemental analysis in the micrometer range. For fast estimation of the occurrence in steel samples of non-metallic inclusions, which degrade the material's technical properties, simultaneous OES detection and sequential ICP-MS detection were compared. Histograms were obtained for the intensity distribution of the acquired signals (laser pulse statistics). The skewness coefficient of the histograms for Al (indicator of non-metallic inclusions) was found to be clearly dependent on the fraction of non-metallic inclusions in the case of scanning L-OES. For LA-ICP-MS less clear dependence was observed, which was influenced by the acquisition characteristics. In fact, less measurement throughput limited for LA-ICP-MS the counting statistics to an extent that overrides the benefit of higher detection power as compared to L-OES. (c) 2006 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon Place of Publication Oxford Editor  
  Language Wos 000242871900015 Publication Date 2006-07-06  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.162 Times cited 12 Open Access  
  Notes Approved Most recent IF: 4.162; 2006 IF: 2.810  
  Call Number UA @ lucian @ c:irua:103122 Serial 4518  
Permanent link to this record
 
 
Author Bleiner, D.; Macri, M.; Gasser, P.; Sautter, V.; Maras, A. pdf  doi
openurl 
  Title FIB, TEM and LA-ICPMS investigations on melt inclusions in Martian meteorites – Analytical capabilities and geochemical insights Type A1 Journal article
  Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In order to obtain full information coverage on melt inclusions in Martian meteorites (subgroup nakhlites) complementary micro-analytical techniques were used, i.e. focused ion beam, transmission electron microscopy and laser ablation. Using focused ion beam several lamellae for transmission electron microscopy were prepared and secondary electron images of cross-sections could be acquired. Laser ablation-inductively coupled plasma mass spectrometry analyses were performed on selected inclusions to obtain mass-oriented bulk composition of inclusions at depth. The differences in composition between melt inclusions in olivine and augite crystals would suggest a xenocrystic origin for olivine. Furthermore, electron diffraction patterns clearly indicated that the SiO2-rich phase in inclusions from augite in meteorites from Northwest Africa site is re-crystallized, whereas it is still vitreous in the inclusions from Nakhla sampling site. Therefore, different post-entrapment evolutions were active for the two nakhlite meteorite sets, the Nakhla and the NWA817 set. Melt inclusions in Nakhla olivine presented alteration veins, which were presumably produced before their landing on Earth. If this is the case, this would indicate a alteration stage already on Mars with all the consequence in terms of climate history. Melt inclusions in Nakhla augite resulted unaffected by any alteration or modification following the entrapment, and therefore represent the best candidate to indicate the pristine magma composition. (c) 2005 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon Place of Publication Oxford Editor  
  Language Wos 000235509900028 Publication Date 2005-09-24  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.162 Times cited 9 Open Access  
  Notes Approved Most recent IF: 4.162; 2006 IF: 2.810  
  Call Number UA @ lucian @ c:irua:95092 Serial 4519  
Permanent link to this record
 
 
Author Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. doi  openurl
  Title First-principles material modeling of solid-state electrolytes with the spinel structure Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000332395700048 Publication Date 2014-02-07  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 8 Open Access  
  Notes Approved Most recent IF: 4.123; 2014 IF: 4.493  
  Call Number UA @ lucian @ c:irua:128893 Serial 4520  
Permanent link to this record
 
 
Author Bogaerts, A.; Snoeckx, R.; Berthelot, A.; Heijkers, S.; Wang, W.; Sun, S.; Van Laer, K.; Ramakers, M.; Michielsen, I.; Uytdenhouwen, Y.; Meynen, V.; Cool, P. pdf  openurl
  Title Plasma based co2 conversion: a combined modeling and experimental study Type P1 Proceeding
  Year 2016 Publication Hakone Xv: International Symposium On High Pressure Low Temperature Plasma Chemistry: With Joint Cost Td1208 Workshop: Non-equilibrium Plasmas With Liquids For Water And Surface Treatment Abbreviated Journal  
  Volume Issue Pages  
  Keywords P1 Proceeding; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In recent years there is increased interest in plasma-based CO2 conversion. Several plasma setups are being investigated for this purpose, but the most commonly used ones are a dielectric barrier discharge (DBD), a microwave (MW) plasma and a gliding arc (GA) reactor. In this proceedings paper, we will show results from our experiments in a (packed bed) DBD reactor and in a vortex-flow GA reactor, as well as from our model calculations for the detailed plasma chemistry in a DBD, MW and GA, for pure CO2 as well as mixtures of CO2 with N-2, CH4 and H2O.  
  Address  
  Corporate Author Thesis  
  Publisher Masarykova univ Place of Publication Brno Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-80-210-8318-9 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:141553 Serial 4526  
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Author Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S. pdf  url
doi  openurl
  Title The Chemical Route to a Carbon Dioxide Neutral World Type A1 Journal article
  Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem  
  Volume 10 Issue 10 Pages 1039-1055  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy

supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000398182800002 Publication Date 2017-02-24  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.226 Times cited 75 Open Access OpenAccess  
  Notes This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. Approved Most recent IF: 7.226  
  Call Number PLASMANT @ plasmant @ c:irua:141916 Serial 4532  
Permanent link to this record
 
 
Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 121 Issue 121 Pages 5787-5799  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000396969900037 Publication Date 2017-03-16  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 5 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @ c:irua:142202 Serial 4537  
Permanent link to this record
 
 
Author Mernissi Cherigui, E.A.; Sentosun, K.; Bouckenooge, P.; Vanrompay, H.; Bals, S.; Terryn, H.; Ustarroz, J. url  doi
openurl 
  Title A Comprehensive Study of the Electrodeposition of Nickel Nanostructures from Deep Eutectic Solvents: Self-Limiting Growth by Electrolysis of Residual Water 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 9337-9347  
  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 (1:2 ChCl-U) deep eutectic solvent (DES). By combining electrochemical techniques with ex-situ FE-SEM, XPS, HAADF-STEM and EDX, the electrochemical processes occurring during nickel deposition were better understood. Special attention was given to the interaction between the solvent and the growing nickel nanoparticles. The application of a suffciently negative potential results into the electrocatlytic hydrolisis of residual water in the DES, which leads to the formation of a mixed layer of Ni/Ni(OH)2(ads). In addition, hydrogen bonds between hydroxide species and the DES components could be formed, quenching the growth of the nickel clusters favouring their aggregation. Due to these processes, a highly dense distribution of nickel nanostructures can be obtained within a wide potential range. Understanding the role of residual water and the interactions at the interface during metal electrodeposition from DESs is essential to produce supported nanostructures in a controllable way for a broad range of applications and technologies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400881100027 Publication Date 2017-04-12  
  Series Editor Series Title (up) 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 66 Open Access OpenAccess  
  Notes E.A. Mernissi Cherigui acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). H.V. gratefully acknowledges financial support by the Flemish Fund for Scientifi c Research (FWO Vlaanderen). Finally, J. Ustarroz acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @ c:irua:142208UA @ admin @ c:irua:142208 Serial 4551  
Permanent link to this record
 
 
Author Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. url  doi
openurl 
  Title Large CO2 uptake on a monolayer of CaO Type A1 Journal article
  Year 2017 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A  
  Volume 5 Issue 5 Pages 2110-2114  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000395074300035 Publication Date 2016-12-19  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 2 Open Access  
  Notes ; ; Approved Most recent IF: 8.867  
  Call Number UA @ lucian @ c:irua:142034 Serial 4556  
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations Type A1 Journal article
  Year 2017 Publication Accounts of chemical research Abbreviated Journal Accounts Chem Res  
  Volume 50 Issue 50 Pages 796-804  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nanooxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale.

In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal−Grove, Cabrera−Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1−5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered by already existing models. In the case of thermal or plasma-assisted oxidation of small Si nanowires, on the other hand, the thickness of the ultrathin oxide is a function of the growth temperature and the nanowire diameter. Below Ttrans, which varies with the nanowire diameter, partially oxidized SiNW are formed, whereas complete oxidation to a SiO2 nanowire occurs only above Ttrans. In both nano-oxidation processes at lower temperature (T < Ttrans), final sandwich c-Si|SiOx|a-SiO2 structures are obtained due to a competition between overcoming the energy barrier to penetrate into Si subsurface layers and the compressive stress (∼2−3 GPa) at the Si crystal/oxide interface. The overall atomic-simulation results strongly indicate that the thickness of the intermediate SiOx (x < 2) region is very limited (∼0.5 nm) and constant irrespective of oxidation parameters. Thus, control over the ultrathin SiO2 thickness with good quality is indeed possible by accurately tuning the oxidant energy, oxidation temperature and surface curvature.

In general, we discuss and put in perspective these two oxidation mechanisms for obtaining controllable ultrathin gate-oxide films, offering a new route toward the fabrication of nanodevices via selective nano-oxidation.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000399859800016 Publication Date 2017-04-18  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0001-4842 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 20.268 Times cited 5 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 12M1315N ; Approved Most recent IF: 20.268  
  Call Number PLASMANT @ plasmant @ c:irua:142638 Serial 4561  
Permanent link to this record
 
 
Author Berthelot, A.; Bogaerts, A. pdf  url
doi  openurl
  Title Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency 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 8236-8251  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400039300002 Publication Date 2017-04-20  
  Series Editor Series Title (up) 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 47 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @ c:irua:142809 Serial 4567  
Permanent link to this record
 
 
Author Peters, J.L.; van den Bos, K.H.W.; Van Aert, S.; Goris, B.; Bals, S.; Vanmaekelbergh, D. pdf  url
doi  openurl
  Title Ligand-Induced Shape Transformation of PbSe Nanocrystals Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 29 Issue 29 Pages 4122-4128  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We present a study of the relation between the surface chemistry and nanocrystal shape of PbSe nanocrystals with a variable Pb-to-Se stoichiometry and density of oleate ligands. The oleate ligand density and binding configuration are monitored by nuclear magnetic resonance and Fourier transform infrared absorbance spectroscopy, allowing us to quantify the number of surface-attached ligands per NC and the nature of the surface−Pb−oleate configuration. The three-dimensional shape of the PbSe nanocrystals is obtained from high-angle annular dark field scanning transmission electron microscopy combined with an atom counting method. We show that the enhanced oleate capping results in a stabilization and extension of the {111} facets, and a crystal shape transformation from a truncated nanocube to a truncated octahedron.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000401221700034 Publication Date 2017-05-09  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 45 Open Access OpenAccess  
  Notes D.V. acknowledges the European Research Council, ERC advanced grant, Project 692691-First Step, for financial support. We also acknowledge the Dutch FOM programme “Designing Dirac carriers in honeycomb semiconductor superlattices” (FOM Program 152) for financial support. The authors gratefully acknowledge funding from the Research Foundation Flanders (G.036915, G.037413, and funding of a Ph.D. research grant to K.H.W.v.d.B. and a postdoctoral grant to B.G.). S.B. acknowledges the European Research Council, ERC Grant 335078-Colouratom. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 9.466  
  Call Number EMAT @ emat @ c:irua:143750 c:irua:142983UA @ admin @ c:irua:143750 Serial 4571  
Permanent link to this record
 
 
Author Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Structural and electronic properties of defects at grain boundaries in CuInSe2 Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 19 Issue 19 Pages 14770-14780  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect

of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at

the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000403327200059 Publication Date 2017-05-12  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 12 Open Access OpenAccess  
  Notes We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 4.123  
  Call Number EMAT @ emat @ c:irua:143869 Serial 4577  
Permanent link to this record
 
 
Author Ben Hafsia, A.; Hendrickx, M.; Batuk, M.; Khitouni, M.; Hadermann, J.; Greneche, J.-M.; Rammeh, N. pdf  doi
openurl 
  Title Crystal structure study of manganese and titanium substituted BaLaFe2O6-δ Type A1 Journal article
  Year 2017 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem  
  Volume 251 Issue 251 Pages 186-193  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Barium lanthanum ferrite and four Mn/Ti substituted materials were synthesized by the sol-gel method. The crystal structure of the materials was studied by a combination of X-ray powder diffraction, electron diffraction, scanning transmission electron microscopy and 57Fe Mössbauer spectrometry. BaLaFe2O6-δ has a cubic perovskite structure and Ba0.7La1.3FeMnO6-δ is distorted perovskite with the R-3c symmetry, both from electron diffraction and X-ray powder diffraction. However, according to transmission electron microscopy, the crystals of BaLaFeTiO6-δ, BaLaFeTi0.5Mn0.5O6-δ, and BaLaFe0.5Ti0.5MnO6-δ consist of nanodomains with different symmetries (Pm3m next to R-3c due to octahedral tilts), whereas the bulk X-ray powder diffraction patterns for these compounds correspond to the simple cubic structure. 57Fe Mössbauer spectrometry confirms that all materials contain high spin state Fe3+ ions which are strongly influenced by the chemical disorder

resulting from various cationic environments.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000402581200024 Publication Date 2017-04-20  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited Open Access Not_Open_Access  
  Notes This study has been supported by the Tunisian Ministry of Higher Education and Scientific Research and by the University of Antwerp BOF Grant 33024 funding scheme. Approved Most recent IF: 2.299  
  Call Number EMAT @ emat @ c:irua:143988 Serial 4582  
Permanent link to this record
 
 
Author Wang, W.; Mei, D.; Tu, X.; Bogaerts, A. pdf  url
doi  openurl
  Title Gliding arc plasma for CO 2 conversion: Better insights by a combined experimental and modelling approach Type A1 Journal article
  Year 2017 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 330 Issue Pages 11-25  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A gliding arc plasma is a potential way to convert CO2 into CO and O2, due to its non-equilibrium character, but little is known about the underlying mechanisms. In this paper, a self-consistent two-dimensional (2D) gliding arc model is developed, with a detailed non-equilibrium CO2 plasma chemistry, and validated with experiments. Our calculated values of the electron number density in the plasma, the CO2 conversion and energy efficiency show reasonable agreement with the experiments, indicating that the model can provide a realistic picture of the plasma chemistry. Comparison of the results with classical thermal conversion, as well as other plasma-based technologies for CO2 conversion reported in literature, demonstrates the non-equilibrium character of the gliding arc, and indicates that the gliding arc is a promising plasma reactor for CO2 conversion. However, some process modifications should be exploited to further improve its performance. As the model provides a realistic picture of the plasma behaviour, we use it first to investigate the plasma characteristics in a whole gliding arc cycle, which is necessary to understand the underlying mechanisms. Subsequently, we perform a chemical kinetics analysis, to investigate the different pathways for CO2 loss and formation. Based on the revealed discharge properties and the underlying CO2 plasma chemistry, the model allows us to propose solutions on how to further improve the

CO2 conversion and energy efficiency by a gliding arc plasma.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000414083300002 Publication Date 2017-07-22  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 38 Open Access OpenAccess  
  Notes This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No. 657304) and by the FWO project (grant G.0383.16N). The support of this experimental work by the EPSRC CO2Chem Seedcorn Grant and the FWO travel grant for study abroad (Grant K2.128.17N) is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:145033 Serial 4636  
Permanent link to this record
 
 
Author Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M. doi  openurl
  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 (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 16 Open Access  
  Notes ; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ; Approved Most recent IF: 4.536; 2014 IF: 4.772  
  Call Number UA @ lucian @ c:irua:128874 Serial 4600  
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Author Ramakers, M.; Trenchev, G.; Heijkers, S.; Wang, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Gliding Arc Plasmatron: Providing an Alternative Method for Carbon Dioxide Conversion Type A1 Journal article
  Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem  
  Volume 10 Issue 10 Pages 2642-2652  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Low-temperature plasmas are gaining a lot of interest for environmental and energy applications. A large research field in these applications is the conversion of CO2 into chemicals and fuels. Since CO2 is a very stable molecule, a key performance indicator for the research on plasma-based CO2 conversion is the energy efficiency. Until now, the energy efficiency in atmospheric plasma reactors is quite low, and therefore we employ here a novel type of plasma reactor, the gliding arc plasmatron (GAP). This paper provides a detailed experimental and computational study of the CO2 conversion, as well as the energy cost and efficiency in a GAP. A comparison with thermal conversion, other plasma types and other novel CO2 conversion technologies is made to find out whether this novel plasma reactor can provide a significant contribution to the much-needed efficient conversion of CO2. From these comparisons it becomes evident that our results are less than a factor of two away from being cost competitive and already outperform several other new technologies. Furthermore, we indicate how the performance of the GAP can still be improved by further exploiting its non-equilibrium character. Hence, it is clear that the GAP is very promising for CO2 conversion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000403934400014 Publication Date 2017-05-22  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.226 Times cited 42 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek, G.0383.16N 11U5316N ; Horizon 2020, 657304 ; Approved Most recent IF: 7.226  
  Call Number PLASMANT @ plasmant @ c:irua:144184 Serial 4616  
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Author Michielsen, I.; Uytdenhouwen, Y.; Pype, J.; Michielsen, B.; Mertens, J.; Reniers, F.; Meynen, V.; Bogaerts, A. pdf  url
doi  openurl
  Title CO 2 dissociation in a packed bed DBD reactor: First steps towards a better understanding of plasma catalysis Type A1 Journal article
  Year 2017 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 326 Issue 326 Pages 477-488  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis is gaining increasing interest for CO2 conversion, but the interaction between the plasma and catalyst is still poorly understood. This is caused by limited systematic materials research, since most works combine a plasma with commercial supported catalysts and packings. In the present paper, we study the influence of specific material and reactor properties, as well as reactor/bead configuration, on the conversion and energy efficiency of CO2 dissociation in a packed bed dielectric barrier discharge (DBD) reactor. Of the various packing materials investigated, BaTiO3 yields the highest conversion and energy efficiency, i.e., 25% and 4.5%.

Our results show that, when evaluating the influence of catalysts, the impact of the packing (support) material itself cannot be neglected, since it can largely affect the conversion and energy efficiency. This shows the large potential for further improvement of packed bed plasma reactors for CO2 conversion and other chemical conversion reactions by adjusting both packing (support) properties and catalytically active sites. Moreover, we clearly prove that comparison of results obtained in different reactor setups should be done with care, since there is a large effect of the reactor setup and reactor/bead configuration.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000406137200047 Publication Date 2017-06-01  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 49 Open Access OpenAccess  
  Notes This research was carried out with financial support of the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for both I. Michielsen (IWT-141093) and J. Pype (IWT-131229) and of the Walloon region through the excellence programme FLYCOAT (nr. 1318147) for the profilometry measurements. The authors also acknowledge financial support from an IOF-SBO project from the University of Antwerp and from the Fund for Scientific Research (FWO; grant number: G.0254.14 N). This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions – Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). The authors would also like to thank Koen Van Laer for the discussions on this manuscript. Approved Most recent IF: 6.216  
  Call Number PLASMANT @ plasmant @ c:irua:144802 Serial 4626  
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Author Shirazi, M.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 19 Issue 19 Pages 19150-19158  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000406334300034 Publication Date 2017-06-22  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 10 Open Access OpenAccess  
  Notes Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed 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 Universiteit Antwerpen. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @ c:irua:144794 Serial 4633  
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Author Pulinthanathu Sree, S.; Dendooven, J.; Geerts, L.; Ramachandran, R.K.; Javon, E.; Ceyssens, F.; Breynaert, E.; Kirschhock, C.E.A.; Puers, R.; Altantzis, T.; Van Tendeloo, G.; Bals, S.; Detavernier, C.; Martens, J.A. pdf  url
doi  openurl
  Title 3D porous nanostructured platinum prepared using atomic layer deposition Type A1 Journal article
  Year 2017 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A  
  Volume 5 Issue 5 Pages 19007-19016  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract A robust and easy to handle 3D porous platinum structure was created via replicating the 3D channel system

of an ordered mesoporous silica material using atomic layer deposition (ALD) over micrometer distances.

After ALD of Pt in the silica material, the host template was digested using hydrogen fluoride (HF). A fully

connected ordered Pt nanostructure was obtained with morphology and sizes corresponding to that of

the pores of the host matrix, as revealed with high-resolution scanning transmission electron

microscopy and electron tomography. The Pt nanostructure consisted of hexagonal Pt rods originating

from the straight mesopores (11 nm) of the host structure and linking features resulting from Pt

replication of the interconnecting mesopore segments (2–4 nm) present in the silica host structure.

Electron tomography of partial replicas, made by incomplete infilling of Zeotile-4 material with Pt,

provided insight in the connectivity and formation mechanism of the Pt nanostructure by ALD. The Pt

replica was evaluated for its potential use as electrocatalyst for the hydrogen evolution reaction, one of

the half-reactions of water electrolysis, and as microelectrode for biomedical sensing. The Pt replica

showed high activity for the hydrogen evolution reaction and electrochemical characterization revealed

a large impedance improvement in comparison with reference Pt electrodes.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000411232100010 Publication Date 2017-06-28  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 9 Open Access OpenAccess  
  Notes This work was supported by the Flemish government through long-term structural funding (Methusalem) to JAM and FWO for a research project (G0A5417N). JD, TA and FC acknowledge Flemish FWO for a post-doctoral fellowship. S. B. acknowledges funding from ERC Starting Grant COLOURATOMS (335078). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 8.867  
  Call Number EMAT @ emat @ c:irua:144624 c:irua:144624 c:irua:144624UA @ admin @ c:irua:144624 Serial 4634  
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Author Mikhailova, D.; Kuratieva, N.N.; Utsumi, Y.; Tsirlin, A.A.; Abakumov, A.M.; Schmidt, M.; Oswald, S.; Fuess, H.; Ehrenberg, H. doi  openurl
  Title Composition-dependent charge transfer and phase separation in the V1-xRexO2 solid solution Type A1 Journal article
  Year 2017 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal  
  Volume 46 Issue 5 Pages 1606-1617  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The substitution of vanadium in vanadium dioxide VO2 influences the critical temperatures of structural and metal-to-insulator transitions in different ways depending on the valence of the dopant. Rhenium adopts valence states between + 4 and + 7 in an octahedral oxygen surrounding and is particularly interesting in this context. Structural investigation of V1-xRexO2 solid solutions (0.01 <= x <= 0.30) between 80 and 1200 K using synchrotron X-ray powder diffraction revealed only two polymorphs that resemble VO2: the low-temperature monoclinic MoO2-type form (space group P2(1)/c), and the tetragonal rutile-like form (space group P4(2)/mnm). However, for compositions with 0.03 < x <= 0.15 a phase separation in the solid solution was observed below 1000 K upon cooling down from 1200 K, giving rise to two isostructural phases with slightly different lattice parameters. This is reflected in the appearance of two metal-toinsulator transition temperatures detected by magnetization and specific heat measurements. Comprehensive X-ray photoelectron spectroscopy studies showed that an increased amount of Re leads to a change in the Re valence state from solely Re6+ at a low doping level (<= 3 at% Re) via mixed-valence states Re4+/Re6+ for at least 0.03 < x <= 0.10, up to nearly pure Re4+ in V0.70Re0.30O2. Thus, compositions V1-xRexO2 with only one valence state of Re in the material (Re6+ or Re4+) can be obtained as a single phase, while intermediate compositions are subjected to a phase separation, presumably due to different valence states of Re.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000395442700030 Publication Date 2016-12-24  
  Series Editor Series Title (up) Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0300-9246; 1477-9226; 1472-7773 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.029 Times cited 1 Open Access Not_Open_Access  
  Notes ; The authors are indebted to Dr G. Auffermann (Max Planck Institute for Chemical Physics of Solids, Dresden, Germany) for performing the ICP-OES analyses. This research has received a partial funding from the BMBF, project grant number 03SF0477B (DESIREE). AT acknowledges financial support from Federal Ministry for Education and Research under Sofja Kovalevksaya Award of Alexander von Humboldt Foundation. AMA is grateful to the Russian Science Foundation (grant 14-13-00680) for financial support. ; Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:142580 Serial 4642  
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