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Author  |
Shenderova, O.; Koscheev, A.; Zaripov, N.; Petrov, I.; Skryabin, Y.; Detkov, P.; Turner, S.; Van Tendeloo, G. | ||||
| Title | Surface chemistry and properties of ozone-purified detonation nanodiamonds | Type | A1 Journal article | ||
| Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 115 | Issue | 20 | Pages | 9827-9837 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Nanodiamond from ozone purification (NDO) demonstrates very distinctive properties within the class of detonation nanodiamonds, namely very high acidity and high colloidal stability in a broad pH range. To understand the origin of these unusual properties of NDO, the nature of the surface functional groups formed during detonation soot oxidation by ozone needs to be revealed. In this work, thermal desorption mass spectrometry (TDMS) and IR spectroscopy were used for the identification of surface groups and it was concluded that carboxylic anhydride groups prevail on the NDO surface. On the basis of the temperature profiles of the desorbed volatile products and their mass balance, it is hypothesized that decomposition of carboxylic anhydride groups from NDO during heating proceeds by two different mechanisms. Other distinctive features of NDO in comparison with air-treated nanodiamond are also reported. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000290652200001 | Publication Date | 2011-04-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 105 | Open Access | |
| Notes | Esteem 026019; Fwo | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | ||
| Call Number | UA @ lucian @ c:irua:89556 | Serial | 3394 | ||
| Permanent link to this record | |||||
| Author |
Sheath, B.C.; Xu, X.; Manuel, P.; Hadermann, J.; Batuk, M.; O'Sullivan, J.; Bonilla, R.S.; Clarke, S.J. | ||||
| Title | Structures and magnetic ordering in layered Cr oxide arsenides Sr₂CrO₂Cr₂OAs₂ and Sr₂CrO₃CrAs | Type | A1 Journal article | ||
| Year | 2022 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 61 | Issue | 31 | Pages | 10-12385 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Two novel chromium oxide arsenide materials have been synthesized, Sr2CrO2Cr2OAs2 (i.e., Sr2Cr3As2O3) and Sr2CrO3CrAs (i.e., Sr2Cr2AsO3), both of which contain chromium ions in two distinct layers. Sr2CrO2Cr2OAs2 was targeted following electron microscopy measurements on a related phase. It crystallizes in the space group P4/mmm and accommodates distorted CrO4As2 octahedra containing Cr2+ and distorted CrO(2)As(4 )octahedra containing Cr3+. In contrast, Sr2CrO3CrAs incorporates Cr3+ in CrO5 square-pyramidal coordination in [Sr2CrO3](+) layers and Cr2+ ions in CrAs(4 )tetrahedra in [CrAs](-) layers and crystallizes in the space group P4/nmm. Powder neutron diffraction data reveal antiferromagnetic ordering in both compounds. In Sr2CrO3CrAs the Cr2+ moments in the [CrAs](-) layers exhibit long-range ordering, while the Cr3+ moments in the [Sr2CrO3](+) layers only exhibit short-range ordering. However, in Sr2CrO2Cr2OAs2, both the Cr(2+ )moments in the CrO4As2 environments and the Cr3+ moments in the CrO2As4 polyhedra are long-range-ordered below 530(10) K. Above this temperature, only the Cr3+ moments are ordered with a Neel temperature slightly in excess of 600 K. A subtle structural change is evident in Sr2CrO2Cr2OAs2 below the magnetic ordering transitions. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000841943600001 | Publication Date | 2022-07-27 | |
| Series Editor | Series Title | 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 | 4.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.6 | |||
| Call Number | UA @ admin @ c:irua:190007 | Serial | 7215 | ||
| Permanent link to this record | |||||
| Author |
Shariat, M.; Shokri, B.; Neyts, E.C. | ||||
| Title | On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition | Type | A1 Journal article | ||
| Year | 2013 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 590 | Issue | Pages | 131-135 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000327721000024 | Publication Date | 2013-10-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2013 IF: 1.991 | |||
| Call Number | UA @ lucian @ c:irua:112775 | Serial | 2439 | ||
| Permanent link to this record | |||||
| Author |
Sevik, C.; Çakir, D.; Gulseren, O.; Peeters, F.M. | ||||
| Title | Peculiar piezoelectric properties of soft two-dimensional materials | Type | A1 Journal article | ||
| Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 120 | Issue | 120 | Pages | 13948-13953 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e(11)) and piezoelectric strain (d(11)) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d(11) coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000379457000010 | Publication Date | 2016-06-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 39 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK between Flanders and Turkey. We acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-115F024). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (Cal-cUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK-113F333) and the support from Anadolu University (BAP-1407F335, -1505F200), and the Turkish Academy of Sciences (TUBA-GEBIP). ; | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ lucian @ c:irua:134948 | Serial | 4222 | ||
| Permanent link to this record | |||||
| Author |
Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M. | ||||
| Title | Enhanced electrochemical performance of Li-rich cathode materials through microstructural control | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 20 | Pages | 23112-23122 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000445220500071 | Publication Date | 2018-08-24 | |
| Series Editor | Series Title | 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 | 36 | Open Access | OpenAccess |
| Notes | This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 | Serial | 5062 | ||
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| Author |
Serrano-Montes, A.B.; Langer, J.; Henriksen-Lacey, M.; Jimenez de Aberasturi, D.; Solís, D.M.; Taboada, J.M.; Obelleiro, F.; Sentosun, K.; Bals, S.; Bekdemir, A.; Stellacci, F.; Liz-Marzán, L.M. | ||||
| Title | Gold Nanostar-Coated Polystyrene Beads as Multifunctional Nanoprobes for SERS Bioimaging | Type | A1 Journal article | ||
| Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 120 | Issue | 120 | Pages | 20860-20868 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Hybrid colloidal nanocomposites comprising polystyrene beads and plasmonic gold nanostars are reported as multifunctional optical nanoprobes. Such self-assembled structures are excellent Raman enhancers for bio-applications as they feature plasmon modes in the near infrared “first biological transparency window”. In this proof of concept study, we used 4- mercaptobenzoic acid as a Raman-active molecule to optimize the density of gold nanostars on polystyrene beads, improving SERS performance and thereby allowing in vitro cell culture imaging. Interestingly, intermediate gold nanostar loadings were found to yield higher SERS response, which was confirmed by electromagnetic modeling. These engineered hybrid nanostructures notably improve the possibilities of using gold nanostars as SERS tags. Additionally, when fluorescently labeled polystyrene bead are used as colloidal carriers, the composite particles can be applied as promising tools for multimodal bioimaging. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000384034600045 | Publication Date | 2016-05-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 64 | Open Access | OpenAccess |
| Notes | Funding is acknowledged from the European Commission (Grant #310445-2 SAVVY), the European Research Council (ERC Advanced Grant #267867 Plasmaquo, and ERC Starting Grant #335078 Colouratom) and the Spanish MINECO (Project MAT2013-46101-R). We thank IKERLAT Polymers for the non-fluorescent PS beads and Prof. Juan Mareque, Prof. Soledad Penades and Dr. Sergio Moya (CIC biomagune) for borrowing various cell lines. D.M.S., J.M.T, and F.O. acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish MINECO (Projects MAT2014-58201-C2-1-R, MAT2014- 58201-C2-2-R), from the ERDF and the Galician Regional Government under agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC), and from the ERDF and the Extremadura Regional Government (Junta de Extremadura) under Project IB13185. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ; ECAS_Sara; | Approved | Most recent IF: 4.536 | ||
| Call Number | c:irua:133952 | Serial | 4082 | ||
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| Author |
Serneels, S.; Faber, K.; Verdonck, T.; van Espen, P.J. | ||||
| Title | Case specific prediction intervals for tri-PLS1 : the full local linearisation | Type | A1 Journal article | ||
| Year | 2011 | Publication | Chemometrics and intelligent laboratory systems | Abbreviated Journal | |
| Volume | 108 | Issue | 2 | Pages | 93-99 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | A new method to estimate case specific prediction uncertainty for univariate trilinear partial least squares (tri-PLS1) regression is introduced. This method is, from a theoretical point of view, the most exact finite sample approximation to true prediction uncertainty that has been reported up till now. Using the new method, different error sources can be propagated, which is an advantage that cannot be offered by data driven approaches such as the bootstrap. In a concise example, it is illustrated how the method can be applied. In the Appendix, efficient algorithms are presented to compute the estimates required. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000295310000002 | Publication Date | 2011-05-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-7439; 1873-3239 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:92788 | Serial | 7580 | ||
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| Author |
Sena, R.P.; Hadermann, J.; Chin, C.-M.; Hunter, E.C.; Battle, P.D. | ||||
| Title | Structural chemistry and magnetic properties of the perovskite SrLa2Ni2TeO9 | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 243 | Issue | 243 | Pages | 304-311 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A polycrystalline sample of SrLa2Ni2TeO9 has been synthesized using a standard ceramic method and characterized by neutron diffraction, magnetometry and electron microscopy. The compound adopts a monoclinic, perovskite-like structure with space group P2(1)/n in and unit cell parameters a=5.6008(1), b = 5.5872(1), c=7.9018(2) angstrom, p=90.021(6)degrees at room temperature. The two crystallographically-distinct B sites are occupied by Ni2+ and Te6+ in ratios of 83:17 and 50:50. Both ac and dc magnetometry suggest that the compound is a spin glass below 35 K but the neutron diffraction data show that some regions of the sample are antiferromagnetic. Electron microscopy revealed twinning on a nanoscale and local variations in composition. These defects are thought to be responsible for the presence of two distinct types of antiferromagnetic ordering. (C) 2016 The Authors. Published by Elsevier Inc. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000384874100041 | Publication Date | 2016-09-09 | |
| Series Editor | Series Title | 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 | 6 | Open Access | |
| Notes | Approved | Most recent IF: 2.299 | |||
| Call Number | UA @ lucian @ c:irua:137232 | Serial | 4403 | ||
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| Author |
Semenov, M.Y.; Spolnik, Z.; Granina, L.; Van Grieken, R. | ||||
| Title | Ultra-thin window electron probe microanalysis of suspended particles in tributaries of Lake Baikal, Siberia | Type | A1 Journal article | ||
| Year | 2005 | Publication | International journal of environmental analytical chemistry | Abbreviated Journal | |
| Volume | 85 | Issue | 6 | Pages | 377-386 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000229611800003 | Publication Date | 2007-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0306-7319 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:52360 | Serial | 8701 | ||
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| Author |
Semenov, M.Y.; Khodzher, T.V.; Obolkin, V.A.; Domysheva, V.M.; Golobokova, L.P.; Kobeleva, N.A.; Netsvetaeva, O.G.; Potemkin, V.L.; Van Grieken, R.; Fukuzaki, N. | ||||
| Title | Assessing the acidification risk in the Lake Baikal region | Type | A1 Journal article | ||
| Year | 2006 | Publication | Chemistry and ecology | Abbreviated Journal | |
| Volume | 22 | Issue | 1 | Pages | 1-11 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000236110800001 | Publication Date | 2006-03-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0275-7540 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:56510 | Serial | 7496 | ||
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| Author |
Segura, P.C.; De Meur, Q.; Alloul, A.; Tanghe, A.; Onderwater, R.; Vlaeminck, S.E.; Vande Wouwer, A.; Wattiez, R.; Dewasme, L.; Leroy, B. | ||||
| Title | Preferential photoassimilation of volatile fatty acids by purple non-sulfur bacteria : experimental kinetics and dynamic modelling | Type | A1 Journal article | ||
| Year | 2022 | Publication | Biochemical engineering journal | Abbreviated Journal | Biochem Eng J |
| Volume | 186 | Issue | Pages | 108547-10 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Purple non-sulfur bacteria (PNSB) are known for their metabolic versatility and thrive as anoxygenic photoheterotrophs. In environmental engineering and resource recovery, cells would grow on mixtures of volatile fatty acids (VFA) generated by anaerobic fermentation of waste streams. In this study, we aim to better understand the behavior of Rhodospirillum rubrum, a model PNSB species, grown using multiple VFA as carbon sources. We highlighted that assimilation of individual VFA follows a sequential pattern. Based on observations in other PNSB, this seems to be specific to isocitrate lyase-lacking organisms. We hypothesized that the inhibition phenomenon could be due to the regulation of the metabolic fluxes in the substrate cycle between acetoacetyl-CoA and crotonyl-CoA. Developed macroscopic dynamic models showed a good predictive capability for substrate competition for every VFA mixture containing acetate, propionate, and/or butyrate. These novel insights provide valuable input for better design and operation of PNSB-based waste treatment solutions. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000891992900005 | Publication Date | 2022-07-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1369-703x; 1873-295x | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.9 | |||
| Call Number | UA @ admin @ c:irua:192741 | Serial | 7332 | ||
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| Author |
Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. | ||||
| Title | Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study | Type | A1 Journal article | ||
| Year | 2011 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 510 | Issue | 1/3 | Pages | 14-17 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000291478400002 | Publication Date | 2011-05-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2011 IF: 2.337 | |||
| Call Number | UA @ lucian @ c:irua:90453 | Serial | 3625 | ||
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| Author |
Schutyser, W.; Van den Bosch, S.; Dijkmans, J.; Turner, S.; Meledina, M.; Van Tendeloo, G.; Debecker, D.P.; Sels, B.F. | ||||
| Title | Selective nickel-catalyzed conversion of model and lignin-derived phenolic compounds to cyclohexanone-based polymer building blocks | Type | A1 Journal article | ||
| Year | 2015 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume | 8 | Issue | 8 | Pages | 1805-1818 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Valorization of lignin is essential for the economics of future lignocellulosic biorefineries. Lignin is converted into novel polymer building blocks through four steps: catalytic hydroprocessing of softwood to form 4-alkylguaiacols, their conversion into 4-alkylcyclohexanols, followed by dehydrogenation to form cyclohexanones, and Baeyer-Villiger oxidation to give caprolactones. The formation of alkylated cyclohexanols is one of the most difficult steps in the series. A liquid-phase process in the presence of nickel on CeO2 or ZrO2 catalysts is demonstrated herein to give the highest cyclohexanol yields. The catalytic reaction with 4-alkylguaiacols follows two parallel pathways with comparable rates: 1) ring hydrogenation with the formation of the corresponding alkylated 2-methoxycyclohexanol, and 2) demethoxylation to form 4-alkylphenol. Although subsequent phenol to cyclohexanol conversion is fast, the rate is limited for the removal of the methoxy group from 2-methoxycyclohexanol. Overall, this last reaction is the rate-limiting step and requires a sufficient temperature (> 250 degrees C) to overcome the energy barrier. Substrate reactivity (with respect to the type of alkyl chain) and details of the catalyst properties (nickel loading and nickel particle size) on the reaction rates are reported in detail for the Ni/CeO2 catalyst. The best Ni/CeO2 catalyst reaches 4-alkylcyclohexanol yields over 80 %, is even able to convert real softwood-derived guaiacol mixtures and can be reused in subsequent experiments. A proof of principle of the projected cascade conversion of lignocellulose feedstock entirely into caprolactone is demonstrated by using Cu/ZrO2 for the dehydrogenation step to produce the resultant cyclohexanones (approximate to 80%) and tin-containing beta zeolite to form 4-alkyl-e-caprolactones in high yields, according to a Baeyer-Villiger-type oxidation with H2O2. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000355220300020 | Publication Date | 2015-04-16 | |
| Series Editor | Series Title | 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 | 71 | Open Access | |
| Notes | Fwo | Approved | Most recent IF: 7.226; 2015 IF: 7.657 | ||
| Call Number | c:irua:126406 | Serial | 2967 | ||
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| Author |
Schuddinck, W.; Van Tendeloo, G.; Barnabé, A.; Hervieu, M.; Raveau, B. | ||||
| Title | Structural determination of the charge ordering process in Nd0.5Ca0.5Mn1-xCrxO3 manganites | Type | A1 Journal article | ||
| Year | 1999 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 148 | Issue | Pages | 333-341 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000084324100021 | Publication Date | 2002-09-18 | |
| Series Editor | Series Title | 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 | 12 | Open Access | |
| Notes | Approved | Most recent IF: 2.299; 1999 IF: 1.547 | |||
| Call Number | UA @ lucian @ c:irua:29723 | Serial | 3231 | ||
| Permanent link to this record | |||||
| Author |
Schram, J.; Parrilla, M.; Slosse, A.; Van Durme, F.; Åberg, J.; Björk, K.; Bijvoets, S.M.; Sap, S.; Heerschop, M.W.J.; De Wael, K. | ||||
| Title | Paraformaldehyde-coated electrochemical sensor for improved on-site detection of amphetamine in street samples | Type | A1 Journal article | ||
| Year | 2022 | Publication | Microchemical journal | Abbreviated Journal | |
| Volume | 179 | Issue | Pages | 107518-107519 | |
| Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | The increasing illicit production, distribution and abuse of amphetamine (AMP) poses a challenge for law enforcement worldwide. To effectively combat this issue, fast and portable tools for the on-site screening of suspicious samples are required. Electrochemical profile (EP)-based sensing of illicit drugs has proven to be a viable option for this purpose as it allows rapid voltammetric measurements via the use of disposable and low-cost graphite screen-printed electrodes (SPEs). In this work, a highly practical paraformaldehyde (PFA)-coated sensor, which unlocks the detectability of primary amines through derivatization, is developed for the on-site detection of AMP in seized drug samples. A potential interval was defined at the sole AMP peak (which is used for identification of the target analyte) to account for potential shifts due to fluctuations in concentration and temperature, which are relevant factors for on-site use. Importantly, it was found that AMP detection was not hindered by the presence of common diluents and adulterants such as caffeine, even when present in high amounts. When inter-drug differentiation is desired, a simultaneous second test with the same solution on an unmodified electrode is introduced to provide the required additional electrochemical information. Finally, the concept was validated by analyzing 30 seized AMP samples (reaching a sensitivity of 96.7 %) and comparing its performance to that of commercially available Raman and Fourier Transform Infrared (FTIR) devices. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000809675500010 | Publication Date | 2022-04-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0026-265x; 0026-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:188454 | Serial | 8910 | ||
| Permanent link to this record | |||||
| Author |
Schram, J.; Parrilla, M.; Sleegers, N.; Slosse, A.; Van Durme, F.; van Nuijs, A.L.N.; De Wael, K. | ||||
| Title | Electrochemical classification of benzodiazepines : a comprehensive approach combining insights from voltammetry and liquid chromatography – mass spectrometry | Type | A1 Journal article | ||
| Year | 2024 | Publication | Talanta : the international journal of pure and applied analytical chemistry | Abbreviated Journal | |
| Volume | 279 | Issue | Pages | 126623-10 | |
| Keywords | A1 Journal article; Toxicological Centre; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS) | ||||
| Abstract | The growing non-medical use of benzodiazepines (BZs) has led to the emergence of counterfeit BZ pills and new psycho-active substances (NPS) in the BZ class on the illicit market. Comprehensive analytical methods for BZ identification are required to allow law enforcement, first aid responders and drug-checking services to analyze a variety of sample types and contents to make timely decisions on the spot. In this work, the electrochemical behavior of diazepam (DZ), clonazepam (CZ) and alprazolam (AP) is studied on graphite screen-printed electrodes, both with and without dissolved oxygen in the solution, to link their redox signals to their chemical structure. After elucidation of their reduction mechanisms using liquid chromatography coupled to highresolution mass spectrometry, three structural classes (Class 1, Class 2 and Class 3) were defined, each with different redox centers and electrochemical behavior. Subsequently, 22 confiscated pills containing 14 different BZs were correctly assigned to these three structural classes, with the deoxygenated conditions displaying the highest class selectivity. Finally, the three classes were successfully detected after being spiked into five alcoholic beverages in the context of drug-facilitated sexual assault. For analysis in red wine, which complicated the analysis by interfering with Class 1, a dual test strategy in pH 2 and pH 7 was proposed for accurate detection. Its rapid measurements, broad scope and lack of interference from diluents or colors makes this method a promising approach for aiding various services in combating problematic BZ use. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001285 | Publication Date | 2024-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0039-9140; 1873-3573 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 6.1; 2024 IF: 4.162 | |||
| Call Number | UA @ admin @ c:irua:207508 | Serial | 9285 | ||
| Permanent link to this record | |||||
| Author |
Schram, J.; Parrilla, M.; Sleegers, N.; Samyn, N.; Bijvoets, S.M.; Heerschop, M.W.J.; van Nuijs, A.L.N.; De Wael, K. | ||||
| Title | Identifying Electrochemical Fingerprints of Ketamine with Voltammetry and Liquid Chromatography–Mass Spectrometry for Its Detection in Seized Samples | Type | A1 Journal article | ||
| Year | 2020 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 92 | Issue | 19 | Pages | 13485-13492 |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
| Abstract | Herein, a straightforward electrochemical approach for the determination of ketamine in street samples and seizures is presented by employing screen-printed electrodes (SPE). Square wave voltammetry (SWV) is used to study the electrochemical behavior of the illicit drug, thus profiling the different oxidation states of the substance at different pHs. Besides, the oxidation pathway of ketamine on SPE is investigated for the first time with liquid chromatography–high-resolution mass spectrometry. Under the optimized conditions, the calibration curve of ketamine at buffer solution (pH 12) exhibits a sensitivity of 8.2 μA μM–1, a linear relationship between 50 and 2500 μM with excellent reproducibility (RSD = 2.2%, at 500 μM, n = 7), and a limit of detection (LOD) of 11.7 μM. Subsequently, binary mixtures of ketamine with adulterants and illicit drugs are analyzed with SWV to investigate the electrochemical fingerprint. Moreover, the profile overlapping between different substances is addressed by the introduction of an electrode pretreatment and the integration of a tailor-made script for data treatment. Finally, the approach is tested on street samples from forensic seizures. Overall, this system allows for the on-site identification of ketamine by law enforcement agents in an easy-to-use and rapid manner on cargos and seizures, thereby disrupting the distribution channel and avoiding the illicit drug reaching the end-user. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000580426800091 | Publication Date | 2020-10-06 | |
| Series Editor | Series Title | 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 | 7.4 | Times cited | Open Access | ||
| Notes | Universiteit Antwerpen; H2020 Societal Challenges, 833787 ; Fonds Wetenschappelijk Onderzoek, 1S3765817N 1SB8120N ; | Approved | Most recent IF: 7.4; 2020 IF: 6.32 | ||
| Call Number | AXES @ axes @c:irua:170523 | Serial | 6435 | ||
| Permanent link to this record | |||||
| Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. | ||||
| Title | Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 15 | Issue | 36 | Pages | 15091-15097 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000323520600029 | Publication Date | 2013-07-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 3 | Open Access | |
| Notes | ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out 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 and the Universiteit Antwerpen. ; | Approved | Most recent IF: 4.123; 2013 IF: 4.198 | ||
| Call Number | UA @ lucian @ c:irua:110793 | Serial | 3130 | ||
| Permanent link to this record | |||||
| Author |
Schelles, W.; Van Grieken, R. | ||||
| Title | Direct current glow discharge mass spectrometric analysis of Macor ceramic using a secondary cathode | Type | A1 Journal article | ||
| Year | 1996 | Publication | Analytical chemistry | Abbreviated Journal | |
| Volume | 68 | Issue | Pages | 3570-3574 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | A1996VL72900008 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:14655 | Serial | 7808 | ||
| Permanent link to this record | |||||
| Author |
Schelles, W.; Van Grieken, R. | ||||
| Title | Direct current glow discharge mass spectrometry for elemental characterization of polymers | Type | A1 Journal article | ||
| Year | 1997 | Publication | Analytical chemistry | Abbreviated Journal | |
| Volume | 69 | Issue | Pages | 2931-2934 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | A1997XN42400017 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:18773 | Serial | 7809 | ||
| Permanent link to this record | |||||
| Author |
Schelles, W.; de Gendt, S.; Maes, K.; Van Grieken, R. | ||||
| Title | The use of a secondary cathode to analyse solid non-conducting samples with direct current glow discharge mass spectrometry: potential and restrictions | Type | A1 Journal article | ||
| Year | 1996 | Publication | Fresenius' journal of analytical chemistry | Abbreviated Journal | |
| Volume | 355 | Issue | Pages | 858-860 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | A1996UY97500020 | Publication Date | 2004-03-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0937-0633; 1432-1130 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:14654 | Serial | 8718 | ||
| Permanent link to this record | |||||
| Author |
Scandura, G.; Kumari, P.; Palmisano, G.; Karanikolos, G.N.; Orwa, J.; Dumee, L.F. | ||||
| Title | Nanoporous Dealloyed Metal Materials Processing and Applications?A Review | Type | A1 Journal article | ||
| Year | 2023 | Publication | Industrial and engineering chemistry research | Abbreviated Journal | |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | The development of porous metal materials with pore geometries and sizes at the nanoscale offers promising opportunities for the development of smart responsive interfaces for separation and catalytic applications and as building blocks for complex composite materials. Dealloying is an innovative technique based on selective removal of a sacrificial metal from a metal alloy to engineer surface textures and pores across significant thicknesses. Dealloyed structures may be processed over large scales and for a range of source alloys, offering unprecedented manufacturing opportunities. This review presents the operations and challenges of dealloying routes and discusses avenues for process optimizations and improvements, aiming at the development of scalable nanoporous materials. The potential of dealloyed materials for catalytic and sensing applications is expanded and benchmarked against reference materials. Future prospects and applications of dealloyed materials toward surface reactivity control and pore architecture development are highlighted. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000918107700001 | Publication Date | 2023-01-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0888-5885; 1520-5045 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.2 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.2; 2023 IF: 2.843 | |||
| Call Number | UA @ admin @ c:irua:199419 | Serial | 8904 | ||
| Permanent link to this record | |||||
| Author |
Saxena, D.P.; Joos, P.; Van Grieken, R.; Subramanian, V. | ||||
| Title | Sedimentation rate of the floodplain sediments of the Yamuna river basin (tributary of the river Ganges, India) by using <tex>210Pb</tex> and <tex>137Cs</tex> techniques | Type | A1 Journal article | ||
| Year | 2002 | Publication | Journal of radioanalytical and nuclear chemistry | Abbreviated Journal | |
| Volume | 251 | Issue | 3 | Pages | 399-408 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000174851200010 | Publication Date | 2002-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0236-5731; 1588-2780 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:36664 | Serial | 8502 | ||
| Permanent link to this record | |||||
| Author |
Savina, A.A.; Saiutina, V.V.; Morozov, A.V.; Boev, A.O.; Aksyonov, D.A.; Dejoie, C.; Batuk, M.; Bals, S.; Hadermann, J.; Abakumov, A.M. | ||||
| Title | Chemistry, local molybdenum clustering, and electrochemistry in the Li2+xMo1-xO3 solid solutions | Type | A1 Journal article | ||
| Year | 2022 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 61 | Issue | 14 | Pages | 5637-5652 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000789034200023 | Publication Date | 2022-04-01 | |
| Series Editor | Series Title | 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 | 4.6 | Times cited | 3 | Open Access | Not_Open_Access |
| Notes | The authors acknowledge Russian Science Foundation (grant 20-43-01012) and Research Foundation Flanders (FWO Vlaanderen, project number G0F1320N) for financial support. The authors are grateful to AICF of Skoltech for providing access to electron microscopy equipment. The authors are grateful to Prof. G. Van Tendeloo for discussing the results. | Approved | Most recent IF: 4.6 | ||
| Call Number | UA @ admin @ c:irua:188631 | Serial | 7079 | ||
| Permanent link to this record | |||||
| Author |
Savina, A.A.; Morozov, V.A.; Buzlukov, A.L.; Arapova, I.Y.; Stefanovich, S.Y.; Baklanova, Y.V.; Denisova, T.A.; Medvedeva, N.I.; Bardet, M.; Hadermann, J.; Lazoryak, B.I.; Khaikina, E.G. | ||||
| Title | New solid electrolyte Na9Al(MoO4)6 : structure and Na+ ion conductivity | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 29 | Issue | 20 | Pages | 8901-8913 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | <script type='text/javascript'>document.write(unpmarked('Solid electrolytes are important materials with a wide range of technological applications. This work reports the crystal structure and electrical properties of a new solid electrolyte Na9Al(MoO4)(6). The monoclinic Na9Al(MoO4)(6) consists of isolated polyhedral, [Al(MoO4)(6)](9-) clusters composed of a central AlO6 octahedron sharing vertices with six MoO4 tetrahedra to form a three-dimensional framework. The AlO6 octahedron also shares edges with one NalO(6) octahedron and two Na2O(6) octahedra. Na3-Na5 atoms are located in the framework cavities. The structure is related to that of sodium ion conductor II-Na3Fe2(AsO4)(3). High-temperature conductivity measurements revealed that the conductivity (sigma) of Na9Al(MoO4)(6) at 803 K equals 1.63 X 10(-2) S cm(-1). The temperature behavior of the Na-23 and Al-27 nuclear magnetic resonance spectra and the spin-lattice relaxation rates of the Na-23 nuclei indicate the presence of fast Na+ ion diffusion in the studied compound. At T\u003C490 K, diffusion occurs by means of Na+ ion jumps exclusively through the sublattice of Na3-Na5 positions, whereas Na1 and Na2 become involved in the diffusion processes (through chemical exchange with the Na3-Na5 sublattice) only at higher temperatures.')); | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Chemical Society | Place of Publication | Washington, D.C | Editor | |
| Language | Wos | 000413884900037 | Publication Date | 2017-09-26 | |
| Series Editor | Series Title | 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 | 13 | Open Access | OpenAccess |
| Notes | ; The research was performed within the state assignment of FASO of Russia (Themes 01201463330, A16-116122810214-9, and 0339-2016-0007), supported in part by the Russian Foundation for Basic Research (Projects 16-03-00510, 16-03-00164, and 17-03-00333). ; | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ lucian @ c:irua:147432 | Serial | 4886 | ||
| Permanent link to this record | |||||
| Author |
Sathiya, M.; Thomas, J.; Batuk, D.; Pimenta, V.; Gopalan, R.; Tarascon, J.-M. | ||||
| Title | Dual stabilization and sacrificial effect of Na2CO3 for increasing capacities of Na-Ion cells based on P2-NaxMO2 electrodes | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 29 | Issue | 14 | Pages | 5948-5956 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Sodium ion battery technology is gradually advancing and can be viewed as a viable alternative to lithium ion batteries in niche applications. One of the promising positive electrode candidates is P2 type layered sodium transition metal oxide, which offers attractive sodium ion conductivity. However, the reversible capacity of P2 phases is limited by the inability to directly synthesize stoichiometric compounds with a sodium to transition metal ratio equal to 1. To alleviate this issue, we report herein the in situ synthesis of P2-NaxO2 (x <= 0.7, M = transition metal ions)-Na2CO3 composites. We find that sodium carbonate acts as a sacrificial salt, providing Na+ ion to increase the reversible capacity of the P2 phase in sodium ion full cells, and also as a useful additive that stabilizes the formation of P2 over competing P3 phases. We offer a new phase diagram for tuning the synthesis of the P2 phase under various experimental conditions and demonstrate, by in situ XRD analysis, the role of Na2CO3 as a sodium reservoir in full sodium ion cells. These results provide insights into the practical use of P2 layered materials and can be extended to a variety of other layered phases. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Chemical Society | Place of Publication | Washington, D.C | Editor | |
| Language | Wos | 000406573200026 | Publication Date | 2017-07-03 | |
| Series Editor | Series Title | 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 | 26 | Open Access | Not_Open_Access |
| Notes | ; M.S., J.T., and R.G. acknowledge the financial support received from the Department of Science and Technology (DST-SERC), Government of India under the funding from the TRC Grant Agreement No. AI/1/65/ARCI/2014. The authors are thankful to Dr. Sundararajan, Chairman, TRC and Dr. G. Padmanabham, Director, ARCI for helpful discussions. Initial microscopy analysis by Dr. M. B. Sahana, Dr. Prabu, and Mr. Ravi Gautham of ARCI are greatly acknowledged. The elemental analysis by Dr. Domitille Giaume, IRCP – ENSCP, Chimie Paris Tech, Paris is greatly acknowledged. ; | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ lucian @ c:irua:145759 | Serial | 4740 | ||
| Permanent link to this record | |||||
| Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. | ||||
| Title | High throughput first-principles calculations of bixbyite oxides for TCO applications | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 33 | Pages | 17724-17733 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000341064800041 | Publication Date | 2014-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 23 | Open Access | |
| Notes | ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:118263 | Serial | 1469 | ||
| Permanent link to this record | |||||
| Author |
Sarikurt, S.; Kocabas, T.; Sevik, C. | ||||
| Title | High-throughput computational screening of 2D materials for thermoelectrics | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Materials Chemistry A | Abbreviated Journal | J Mater Chem A |
| Volume | 8 | Issue | 37 | Pages | 19674-19683 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000573889000046 | Publication Date | 2020-08-31 | |
| Series Editor | Series Title | 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 | 11.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 11.9; 2020 IF: 8.867 | |||
| Call Number | UA @ admin @ c:irua:193778 | Serial | 8039 | ||
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| Author |
Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. | ||||
| Title | DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces | Type | A1 Journal article | ||
| Year | 2016 | Publication | ChemCatChem | Abbreviated Journal | Chemcatchem |
| Volume | 8 | Issue | 8 | Pages | 1208-1217 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000373074900026 | Publication Date | 2016-02-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1867-3880 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.803 | Times cited | 8 | Open Access | |
| Notes | ; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; | Approved | Most recent IF: 4.803 | ||
| Call Number | c:irua:133236 | Serial | 4070 | ||
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| Author |
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 74 | Issue | 1 | Pages | 45-50 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000311062500009 | Publication Date | 2012-08-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 36 | Open Access | |
| Notes | Fwo; Bof-Nio | Approved | Most recent IF: 2.059; 2013 IF: 1.594 | ||
| Call Number | UA @ lucian @ c:irua:101782 | Serial | 3004 | ||
| Permanent link to this record | |||||