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Author De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A.
Title Reduced Na2+xTi4O9 composite : a durable anode for sodium-ion batteries Type A1 Journal article
Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 30 Issue 23 Pages 8521-8527
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon.
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Publisher Place of Publication Editor
Language Wos 000453489300014 Publication Date 2018-11-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 7 Open Access
Notes ; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ; Approved Most recent IF: 9.466
Call Number UA @ admin @ c:irua:156235 Serial 5227
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Author Barreca, D.; Gri, F.; Gasparotto, A.; Altantzis, T.; Gombac, V.; Fornasiero, P.; Maccato, C.
Title Insights into the Plasma-Assisted Fabrication and Nanoscopic Investigation of Tailored MnO2Nanomaterials Type A1 Journal Article
Year 2018 Publication Inorganic Chemistry Abbreviated Journal Inorg Chem
Volume 57 Issue 23 Pages 14564-14573
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract Among transition metal oxides, MnO2 is of considerable importance for various technological end-uses,from heterogeneous catalysis to gas sensing, owing to its

structural flexibility and unique properties at the nanoscale. In this work, we demonstrate the successful fabrication of supported MnO2 nanomaterials by a catalyst-free, plasmaassisted process starting from a fluorinated manganese(II)

molecular source in Ar/O2 plasmas. A thorough multitechnique characterization aimed at the systematic investigation of material structure, chemical composition, and

morphology revealed the formation of F-doped, oxygendeficient, MnO2-based nanomaterials, with a fluorine content tunable as a function of growth temperature (TG). Whereas phase-pure β-MnO2 was obtained for 100 °C ≤ TG ≤ 300 °C, the formation of mixed phase MnO2 + Mn2O3 nanosystems took place at 400 °C. In addition, the system nano-organization could be finely tailored, resulting in a controllable evolution from wheat-ear columnar arrays to high aspect ratio pointed-tip nanorod assemblies. Concomitantly, magnetic force microscopy analyses suggested the formation of spin domains with features dependent on material morphology. Preliminary tests in Vislight activated photocatalytic degradation of rhodamine B aqueous solutions pave the way to possible applications of the target materials in wastewater purification.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000452344400016 Publication Date 2018-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited Open Access Not_Open_Access
Notes The present work was financially supported by Padova University DOR 2016−2018 and P-DiSC #03BIRD2016- UNIPD projects. T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO). Thanks are also due to Prof. Sara Bals (EMAT, University of Antwerp, Belgium) and to Dr. Giorgio Carraro (Department of Chemical Sciences, Padova University, Italy) for valuable support and experimental assistance. Approved Most recent IF: 4.857
Call Number EMAT @ emat @c:irua:156245 Serial 5147
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Author Tong, Y.; Fu, M.; Bladt, E.; Huang, H.; Richter, A.F.; Wang, K.; Mueller-Buschbaum, P.; Bals, S.; Tamarat, P.; Lounis, B.; Feldmann, J.; Polavarapu, L.
Title Chemical cutting of perovskite nanowires into single-photon emissive low-aspect-ratio CsPbX3(X = Cl, Br, I) nanorods Type A1 Journal article
Year 2018 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
Volume 57 Issue 57 Pages 16094-16098
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Post-synthetic shape-transformation processes provide access to colloidal nanocrystal morphologies that are unattainable by direct synthetic routes. Herein, we report our finding about the ligand-induced fragmentation of CsPbBr3 perovskite nanowires (NWs) into low aspect-ratio CsPbX3 (X = Cl, Br and I) nanorods (NRs) during halide ion exchange reaction with PbX2-ligand solution. The shape transformation of NWs-to-NRs resulted in an increase of photoluminescence efficiency owing to a decrease of nonradiative decay rates. Importantly, we found that the perovskite NRs exhibit single photon emission as revealed by photon antibunching measurements, while it is not detected in parent NWs. This work not only reports on the quantum light emission of low aspect ratio perovskite NRs, but also expands our current understanding of shape-dependent optical properties of perovskite nanocrystals.
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Publisher Place of Publication Editor
Language Wos 000452235600024 Publication Date 2018-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851; 0570-0833 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 70 Open Access OpenAccess
Notes ; This work was supported by the Bavarian State Ministry of Science, Research, and Arts through the grant “Solar Technologies go Hybrid (SolTech)”, by the China Scholarship Council (Y.T. and K.W.), by the Horizon 2020 research and innovation program under the Marie Skodowska-Curie Grant Agreement COMPASS No. 691185 and by LMU Munich's Institutional Strategy LMU excellent (L.P., J.F.). M.F., P.T. and B.L. acknowledge the financial support from the French National Agency for Research, the French Excellence Initiative (Idex Bordeaux, LAPHIA Program) and the Institut Universitaire de France. E.B. and S.B. acknowledge the financial support from the European Research Council Starting Grant # 335078-COLOURATOMS. L.P. thank the EU Infrastructure Project EUSMI (European Union's Horizon 2020, grant No 731019). ; Approved Most recent IF: 11.994
Call Number UA @ admin @ c:irua:156246 Serial 5283
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Author Abakumov, M.A.; Semkina, A.S.; Skorikov, A.S.; Vishnevskiy, D.A.; Ivanova, A.V.; Mironova, E.; Davydova, G.A.; Majouga, A.G.; Chekhonin, V.P.
Title Toxicity of iron oxide nanoparticles : size and coating effects Type A1 Journal article
Year 2018 Publication Journal of biochemical and molecular toxicology Abbreviated Journal
Volume 32 Issue 12 Pages e22225
Keywords A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT)
Abstract Toxicological research of novel nanomaterials is a major developmental step of their clinical approval. Since iron oxide magnetic nanoparticles have a great potential in cancer treatment and diagnostics, the investigation of their toxic properties is very topical. In this paper we synthesized bovine serum albumin-coated iron oxide nanoparticles with different sizes and their polyethylene glycol derivative. To prove high biocompatibility of obtained nanoparticles the number of in vitro toxicological tests on human fibroblasts and U251 glioblastoma cells was performed. It was shown that albumin nanoparticles' coating provides a stable and biocompatible shell and prevents cytotoxicity of magnetite core. On long exposure times (48 hours), cytotoxicity of iron oxide nanoparticles takes place due to free radical production, but this toxic effect may be neutralized by using polyethylene glycol modification.
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Publisher Place of Publication Editor
Language Wos 000452532300008 Publication Date 2018-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1095-6670 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:156269 Serial 8684
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Author Bottari, F.; Moretto, L.M.; Ugo, P.
Title Impedimetric sensing of the immuno-enzymatic reaction of gliadin with a collagen-modified electrode Type A1 Journal article
Year 2018 Publication Electrochemistry communications Abbreviated Journal
Volume 97 Issue Pages 51-55
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract This paper presents a previously unexplored biosensing strategy for detecting gliadin which exploits the crosslinking of gliadin with collagen, catalyzed by transglutaminase at the interfacial electron transfer rate, on a modified electrode. The process is monitored by electrochemical impedance spectroscopy using a glassy carbon electrode coated with a collagen layer. To validate the specificity of the response as well as to eliminate possible interferences from other proteins, such as soy protein or casein, the captured gliadin is further reacted with a specific anti-gliadin antibody. Changes in charge transfer resistance, measured from the Nyquist plots, scale linearly with the gliadin concentration in the range 5-20 mg/L, a range suitable for testing the gliadin concentration in gluten-free food commodities.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000451326800011 Publication Date 2018-10-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1388-2481; 1873-1902 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:156285 Serial 8067
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Author Gorbanev, Y.; Privat-Maldonado, A.; Bogaerts, A.
Title Analysis of Short-Lived Reactive Species in Plasma–Air–Water Systems: The Dos and the Do Nots Type A1 Journal Article
Year 2018 Publication Analytical Chemistry Abbreviated Journal Anal Chem
Volume 90 Issue 22 Pages 13151-13158
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract This Feature addresses the analysis of the reactive species generated by nonthermal atmospheric

pressure plasmas, which are widely employed in industrial and biomedical research, as well as first

clinical applications. We summarize the progress in detection of plasma-generated short-lived

reactive oxygen and nitrogen species in aqueous solutions, discuss the potential and limitations of

various analytical methods in plasma−liquid systems, and provide an outlook on the possible future

research goals in development of short-lived reactive species analysis methods for a general

nonspecialist audience.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000451246100002 Publication Date 2018-11-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 17 Open Access Not_Open_Access
Notes European Commission, 743151 ; This work was supported by the European Marie Sklodowska- Curie Individual Fellowship within Horizon2020 (“LTPAM”, Grant No. 743151). Approved Most recent IF: 6.32
Call Number PLASMANT @ plasmant @c:irua:156301 Serial 5152
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Author Kosov, A.D.; Dubrinina, T.V.; Borisova, N.E.; Ivanov, A.V.; Drozdov, K.A.; Trashin, S.A.; De Wael, K.; Kotova, M.S.; Tomilova, L.G.
Title Novel phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements : optimized synthetic protocols and physicochemical properties Type A1 Journal article
Year 2019 Publication New journal of chemistry Abbreviated Journal New J Chem
Volume 43 Issue 7 Pages 3153-3161
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Novel synthetic protocols based on both template and multi-step methods were developed for phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements (Y, Eu, Gd, Dy, Er and Lu). p-Hydroquinone was employed as a reaction medium and as a reducing agent in the process of porphyrazine macrocycle formation. Both thermal and microwave irradiation techniques were successfully applied for activation of the template macrocyclization process. An alternative multi-step approach involving the initial stage of free-base ligand formation was realized for the lutetium compound. The target complexes were identified by high-resolution mass spectrometry, infrared spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. Electrochemical behavior in solution and UV-vis absorbance in solutions and films were studied as well. Shifts in the position of the Q band and oxidationreduction potentials in comparison with corresponding phthalocyanine analogues were noticed. Using the IR absorption spectra recorded in the temperature range of 170300 K, the position of the Fermi level of −4.7 ± 0.1 eV and a characteristic energy diagram were obtained for the erbium complex.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459944500035 Publication Date 2019-01-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1144-0546 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.269 Times cited 1 Open Access
Notes ; We are grateful for main financial support from the Russian Foundation for Basic Research (Grant No. 16-33-60005 and 18-33-00519). Investigation of optical properties was supported by the Russian Science Foundation (Grant 17-13-01197). Electrochemical investigations were supported by ERA.Net RUS Plus Plasmon Electrolight and FWO funding (RFBR No. 18-53-76006 ERA). We also thank the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grants MK-3115.2018.3) and partial support from the framework of the State Assignment of 2019 (Theme 45.5 Creation of compounds with given physicochemical properties). Investigation of electrophysical properties was supported by the RFBR (Grant 16-07-00961). K. A. Drozdov and M. S. Kotova thank Prof. L. I. Ryabova for productive discussion of the electrophysical data. ; Approved Most recent IF: 3.269
Call Number UA @ admin @ c:irua:156555 Serial 5750
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Author Yang, Z.; Zhu, W.; Yu, D.; Bo, Y.; Li, J.
Title Enhanced carbon and nitrogen removal performance of simultaneous anammox and denitrification (SAD) with mannitol addition treating saline wastewater Type A1 Journal article
Year 2019 Publication Journal of chemical technology and biotechnology Abbreviated Journal
Volume 94 Issue 2 Pages 377-388
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract BACKGROUND Simultaneous anammox and denitrification (SAD) can remove carbon and nitrogen. However, its performance is suppressed under saline surroundings. In this work, mannitol was used to enhance a SAD process treating saline wastewater. RESULTS The optimum carbon and nitrogen removal was achieved at 0.2 mmol L-1 mannitol, during which ammonium removal efficiency (ARE), nitrite removal efficiency (NRE) and chemical oxygen demand (COD) removal efficiency were 96.95%, 93.70% and 90.05%, respectively. The maximum ammonium removal rate (ARR), nitrite removal rate (NRR) and the specific anammox activity (SAA) were increased by 25.49%, 55.84% and 33.83% with optimum addition (0.2 mmol L-1 mannitol) respectively. The diameter of sludge was enlarged with the addition of mannitol (<= 0.2 mmol L-1). The Tseng-Wayman model was more suitable to simulate the whole SAD process. The modified logistic model, the modified Boltzman model and the modified Gompertz model were all appropriate to describe nitrogen removal in a typical cycle with the addition of mannitol. CONCLUSION Mannitol was effective in enhancing a SAD process treating saline wastewater, and maximum nitrogen removal was achieved at mannitol = 0.2 mmol L-1. The Tseng-Wayman model satisfactorily predicted the whole SAD process treating saline wastewater with mannitol addition. (c) 2018 Society of Chemical Industry
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000455262100004 Publication Date 2018-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0268-2575; 1097-4660 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:156712 Serial 7911
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Author Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G.
Title A systematic study of various 2D materials in the light of defect formation and oxidation Type A1 Journal article
Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 21 Issue 3 Pages 1089-1099
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000456147000009 Publication Date 2018-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:156715 Serial 5267
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Author Roegiers, J.; Denys, S.
Title CFD-modelling of activated carbon fibers for indoor air purification Type A1 Journal article
Year 2019 Publication Chemical engineering journal Abbreviated Journal
Volume 365 Issue Pages 80-87
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Activated carbon fibers for indoor air purification were investigated by means of pressure drop and adsorption capacity. The Darcy-Forchheimer law combined with Computational Fluid Dynamics (CFD) modelling was deployed to simulate the pressure drop over an activated carbon fiber (ACF) filter with varying filter thickness. The CFD model was later combined with adsorption modelling to simulate breakthrough profiles of acetaldehyde adsorption on the ACF-filter. The adsorption model incorporates mass transfer resistance and adsorption equilibrium. It assumes local equilibrium between gas phase and solid phase. The latter was investigated for three different adsorption isotherms: linear, Langmuir and Freundlich adsorption. Successful agreement between model simulations and experimental data was obtained, using the Freundlich adsorption model. The numerical model could provide valuable insights and allows to continuously improve the design of filtration devices.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459009800009 Publication Date 2019-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:156996 Serial 7590
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Author Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A.
Title Atmospheric pressure glow discharge for CO2 conversion : model-based exploration of the optimum reactor configuration Type A1 Journal article
Year 2019 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 362 Issue 362 Pages 830-841
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000457863500084 Publication Date 2019-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 4 Open Access Not_Open_Access: Available from 15.10.2019
Notes Approved Most recent IF: 6.216
Call Number UA @ admin @ c:irua:157459 Serial 5269
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Author Tan, X.; McCabe, E.E.; Orlandi, F.; Manuel, P.; Batuk, M.; Hadermann, J.; Deng, Z.; Jin, C.; Nowik, I.; Herber, R.; Segre, C.U.; Liu, S.; Croft, M.; Kang, C.-J.; Lapidus, S.; Frank, C.E.; Padmanabhan, H.; Gopalan, V.; Wu, M.; Li, M.-R.; Kotliar, G.; Walker, D.; Greenblatt, M.
Title MnFe0.5Ru0.5O3 : an above-room-temperature antiferromagnetic semiconductor Type A1 Journal article
Year 2019 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 7 Issue 3 Pages 509-522
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A transition-metal-only MnFe0.5Ru0.5O3 polycrystalline oxide was prepared by a reaction of starting materials MnO, MnO2, Fe2O3, RuO2 at 6 GPa and 1873 K for 30 minutes. A combination of X-ray and neutron powder diffraction refinements indicated that MnFe0.5Ru0.5O3 adopts the corundum (alpha-Fe2O3) structure type with space group R (3) over barc, in which all metal ions are disordered. The centrosymmetric nature of the MnFe0.5Ru0.5O3 structure is corroborated by transmission electron microscopy, lack of optical second harmonic generation, X-ray absorption near edge spectroscopy, and Mossbauer spectroscopy. X-ray absorption near edge spectroscopy of MnFe0.5Ru0.5O3 showed the oxidation states of Mn, Fe, and Ru to be 2+/3+, 3+, and similar to 4+, respectively. Resistivity measurements revealed that MnFe0.5Ru0.5O3 is a semiconductor. Magnetic measurements and magnetic structure refinements indicated that MnFe0.5Ru0.5O3 orders antiferromagnetically around 400 K, with magnetic moments slightly canted away from the c axis. Fe-57 Mossbauer confirmed the magnetic ordering and Fe3+ (S = 5/2) magnetic hyperfine splitting. First principles calculations are provided to understand the electronic structure more thoroughly. A comparison of synthesis and properties of MnFe0.5Ru0.5O3 and related corundum Mn2BB'O-6 derivatives is discussed.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458780300004 Publication Date 2018-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited 1 Open Access Not_Open_Access
Notes ; M. G. thanks the NSF-DMR-1507252 grant of the United States. X. T. was supported by the “Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy'' under DOE Grant No. DE-FOA-0001276. G. K. and C. J. K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. EEM is grateful to the Leverhulme Trust (RPG-2017-362). M. R. Li and M. X. Wu are supported by the ”One Thousand Youth Talents'' Program of China. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research used the ISS, 8-ID and TES, 8-BM beamlines at the National Synchrotron Light Source II (NSLS-II), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. Without the valuable aid/support of the NSLS-II staff scientists Eli Stavitski, Klaus Attenkofer, and Paul Northrup this phase of the work could not have been performed. The work at IOPCAS was supported by NSF & MOST of China through research projects. H. R. and V. G. acknowledge NSF-MRSEC Center for Nanoscale Science at Penn State through the grant number DMR-1420620. The authors would like to thank Ms Jean Hanley at Lamont-Doherty Earth Observatory in Columbia University for making the high-pressure assemblies. The authors acknowledge the science and technology facility council (STFC) UK for the provision of neutron beam time. The authors would like to thank Daniel Nye for help on the Rigaku SmartLab X-ray diffractometer instrument in the Materials Characterization Laboratory at the ISIS Neutron and Muon Source. ; Approved Most recent IF: 5.256
Call Number UA @ admin @ c:irua:157564 Serial 5264
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Author Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A.
Title Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? Type A1 Journal article
Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 21 Issue 8 Pages 4117-4121
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461722500001 Publication Date 2019-01-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 4 Open Access Not_Open_Access: Available from 31.01.2020
Notes H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:157688 Serial 5167
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Author Van Hal, M.; Verbruggen, S.W.; Yang, X.-Y.; Lenaerts, S.; Tytgat, T.
Title Image analysis and in situ FTIR as complementary detection tools for photocatalytic soot oxidation Type A1 Journal article
Year 2019 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 367 Issue 367 Pages 269-277
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Air pollution, especially particulate matter (PM), is an increasingly urgent problem in urban environments, causing both short and long-term health problems, climate interference and aesthetical problems due to building fouling. Photocatalysis has been shown to be a possible solution to that end. In this work two complementary detection methods for photocatalytic soot oxidation are studied and their advantages and disadvantages are discussed. First, a colour-based digital image analysis method is drastically improved towards an accurate, detailed and straightforward detection tool, that enables simultaneous measurement of the degradation of different grades of soot fouling (for instance a shallow soot haze versus condensed soot deposits). In the next part, a second soot oxidation detection method is presented based on in situ FTIR spectroscopy. This method has the additional advantage of providing more insight into the photocatalytic soot degradation process by monitoring both gaseous and adsorbed intermediates as well as reaction products while the reactions are ongoing. As an illustration, the proposed detection strategies were applied on four different commercially available and synthesized photocatalytic materials. The digital image analysis showed that P25 (Evonik) is the fastest photocatalytic soot degrader of all studied materials for both a uniform soot haze as well as concentrated soot spots. Application of the in situ method showed that for all studied materials adsorbed formate-related surface species were formed and that commercially available ZnO nanopowder has the highest specificity towards complete mineralization into CO2. With this we aim to provide a set of complementary experimental tools for the convenient, reliable, realistic and standardised detection of photocatalytic soot degradation.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461380400028 Publication Date 2019-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 1 Open Access
Notes ; M.V.H. acknowledges the Research Foundation-Flanders (FWO) for a doctoral fellowship. M.V.H., S.W.V., S.L. and X-Y.Y. thank the FWO and the National Natural Science Foundation of China (NSFC) for funding an international collaboration project. Mr. M. Minjauw is greatly thanked for his help in the AFM measurements. ; Approved Most recent IF: 6.216
Call Number UA @ admin @ c:irua:157789 Serial 5958
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Author Sui, Y.; Vlaeminck, S.E.
Title Effects of salinity, pH and growth phase on the protein productivity by Dunaliella salina Type A1 Journal article
Year 2019 Publication Journal of chemical technology and biotechnology Abbreviated Journal
Volume 94 Issue 4 Pages 1032-1040
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract BACKGROUND Microalgae have long been adopted for use as human food, animal feed and high‐value products. For carotenogenesis, Dunaliella salina is one of the most studied microalgae, yet its protein synthesis has been limitedly reported. In this study, D. salina was cultivated at different NaCl and pH levels to optimize its protein productivity. RESULTS The biomass protein content followed an increasedecrease pattern throughout the growth phases, with a maximum in the exponential phase (6080% over ash‐free dry weight). Adversely, the biomass pigment contents were at relatively stable levels (around 0.5% carotenoids, 1.3% chlorophyll a and 0.5% chlorophyll b over ash‐free dry weight). Among the tested conditions (13 mol L−1 salinity, pH 7.59.5), the highest protein productivity (43.5 mg L−1 day−1) was achieved at 2 mol L−1 salinity and pH 7.5 during the exponential phase, which surpassed others by 1697%. Additionally, table salts were tested to be equivalent and cost‐efficient salt sources for the growth medium. CONCLUSION This study highlighted the suitability of D. salina as a protein source, providing guidelines for 70% cheaper medium formulation in the lab and for maximum protein productivity at larger scale.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461237300004 Publication Date 2018-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0268-2575; 1097-4660 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:157955 Serial 7849
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Author Bal, K.M.; Neyts, E.C.
Title Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping Type A1 Journal article
Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 123 Issue 10 Pages 6141-6147
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461537400035 Publication Date 2019-03-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access: Available from 21.02.2020
Notes Fonds Wetenschappelijk Onderzoek, 11V8915N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:158117 Serial 5160
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Author Blom, F.A.P.; Peeters, F.M.; van de Zanden, K.; van Hove, M.
Title Magneto-oscillations of the gate current in a laterally modulated two-dimensional electron gas Type A1 Journal article
Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 361/362 Issue Pages 851-854
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996UZ03300202 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.925 Times cited 1 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15812 Serial 1905
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Author Goldoni, G.; Schweigert, V.; Peeters, F.M.
Title Stability and dynamical properties of a double-layer Wigner crystal in two dimensions Type A1 Journal article
Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 361/362 Issue Pages 163-166
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996UZ03300041 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.925 Times cited 4 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:15814 Serial 3118
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Author Ibrahim, I.S.; Peeters, F.M.
Title Electrons in a periodic magnetic field Type A1 Journal article
Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 361/362 Issue Pages 341-344
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996UZ03300083 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.925 Times cited 3 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15815 Serial 1020
Permanent link to this record
 

 
Author Shi, J.M.; Peeters, F.M.; Devreese, J.T.
Title Resonant bound bipolarons in a superlattice in a high magnetic field Type A1 Journal article
Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 361/362 Issue Pages 397-400
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996UZ03300096 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028; ISBN Additional Links (up) UA library record; WoS full record
Impact Factor 1.925 Times cited Open Access
Notes Approved
Call Number UA @ lucian @ c:irua:15816 Serial 2884
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Author Mourdikoudis, S.; Montes-Garcia, V.; Rodal-Cedeira, S.; Winckelmans, N.; Perez-Juste, I.; Wu, H.; Bals, S.; Perez-Juste, J.; Pastoriza-Santos, I.
Title Highly porous palladium nanodendrites : wet-chemical synthesis, electron tomography and catalytic activity Type A1 Journal article
Year 2019 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal
Volume 48 Issue 48 Pages 3758-3767
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A simple procedure to obtain highly porous hydrophilic palladium nanodendrites in one-step is described. The synthetic strategy is based on the thermal reduction of a Pd precursor in the presence of a positively charged polyelectrolyte such as polyethylenimine (PEI). Advanced electron microscopy techniques combined with X-ray diffraction (XRD), thermogravimetry and BET analysis demonstrate the polycrystalline nature of the nanodendrites as well as their high porosity and active surface area, facilitating a better understanding of their unique morphology. Besides, catalytic studies performed using Raman scattering and UV-Vis spectroscopies revealed that the nanodendrites exhibit a superior performance as recyclable catalysts towards hydrogenation reaction compared to other noble metal nanoparticles.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461088700027 Publication Date 2019-02-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0300-9246; 1477-9226; 1472-7773 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 23 Open Access OpenAccess
Notes ; This work was supported by the Ministerio de Economia y Competitividad (MINECO, Spain) under the Grant MAT2016-77809-R, Xunta de Galicia (GRC ED431C 2016-048 and Centro Singular de Investigacion de Galicia (ED431G/02)) and Fundacion Ramon Areces (SERSforSafety). S. M. acknowledges funding from the General Secretariat for Research and Technology in Greece (Project PE4 (1546)). S. B. and N. W. acknowledge financial support by the European Research Council (ERC Starting Grant #335078-COLOURATOMS). We thank the EPSRC CNIE Research Facility (EPSRC Award, EP/K038656/1) at the University College London for the collection of the BET data. Authors thank J. Millos for the XRD measurements. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:158530 Serial 5251
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Author Queralto, A.; Graf, D.; Frohnhoven, R.; Fischer, T.; Vanrompay, H.; Bals, S.; Bartasyte, A.; Mathur, S.
Title LaFeO3 nanofibers for high detection of sulfur-containing gases Type A1 Journal article
Year 2019 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal Acs Sustain Chem Eng
Volume 7 Issue 7 Pages 6023-6032
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Lanthanum ferrite nanofibers were electrospun from a chemical sol and calcined at 600 degrees C to obtain singlephase LaFeO3 (LFO) perovskite. High-resolution transmission electron microscopy in conjunction with 3D tomographic analysis confirmed an interwoven network of hollow and porous (surface) LFO nanofibers. Owing to their high surface area and p-type behavior, the nanofiber meshes showed high chemoselectivity toward reducing toxic gases (SO2, H2S) that could be reproducibly detected at very low concentrations (<1 ppm), well below the threshold values for occupational safety and health. An increased sensitivity was observed in the temperature range of 150-300 degrees C with maximum sensor response at 250 degrees C. The surface reaction at the heterogeneous solid (LFO)/gas (SO2) interface that confirmed the formation of La-2(SO4)(3) was investigated by X-ray photoelectron spectroscopy. Moreover, the LFO fibers showed a high selectivity in the detection of oxidizing and reducing gases. Whereas superior detection of NH3 and H2S was measured, little response was observed for CO and NO2. Finally, the integration of nanowire meshes in commercial sensor platforms was successfully demonstrated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461978200047 Publication Date 2019-02-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 5.951 Times cited 41 Open Access OpenAccess
Notes ; The authors kindly acknowledge the ERA.Net RUS Plus project FONSENS funded by the German Federal Ministry of Education and Research (BMBF) under the grant no. 01DJ16017. A.Q. highly appreciates the support of the Alexander von Humboldt Foundation (grant no. AVH 1184642) and the BMBF for his postdoctoral fellowship. A.Q., D.G., R.F., T.F., and S.M. also kindly acknowledge the financial support of the University of Cologne. H.V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). We also express our gratitude to Prof. Dr. J. Hadermann from the Electron Microscopy for Materials Science group at the University of Antwerp for her assistance. A.B. is grateful for the EUR EIPHI program (grant no. ANR-17-EURE-0002). ; Approved Most recent IF: 5.951
Call Number UA @ admin @ c:irua:158535 Serial 5263
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Author Wang, C.; Xin, X.; Shu, M.; Huang, S.; Zhang, Y.; Li, X.
Title Scalable synthesis of one-dimensional Na2Li2Ti6O14 nanofibers as ultrahigh rate capability anodes for lithium-ion batteries Type A1 Journal article
Year 2019 Publication Inorganic Chemistry Frontiers Abbreviated Journal Inorg Chem Front
Volume 6 Issue 3 Pages 646-653
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Carbon anode materials for Li-ion batteries have been operated close to their theoretical rate and cycle limits. Therefore, titanium-based materials have attracted great attention due to their high stability. Here, Na2Li2Ti6O14 nanofibers as anode materials were prepared through a controlled electrospinning method. The Na2Li2Ti6O14 nanofibers presented superior electrochemical performance with high rate capability and long cycle life and can be regarded as a competitive anode candidate for advanced Li-ion batteries. One-dimensional (1D) Na2Li2Ti6O14 nanofibers are able to deliver a capacity of 128.5 mA h g(-1) at 0.5C, and demonstrate superior high-rate charge-discharge capability and cycling stability (the reversible charge capacity is 77.8 mA h g(-1) with a capacity retention of 99.45% at the rate of 10C after 800 cycles). The 1D structure is considered to contribute remarkably to increased rate capability and stability. This simple and scalable method indicates that the Na2Li2Ti6O14 nanofibers have a practical application potential for high performance lithium-ion batteries.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461092500027 Publication Date 2018-11-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2052-1553 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.036 Times cited 3 Open Access Not_Open_Access
Notes ; The authors acknowledge financial support from the National Natural Science Foundation of China (21571110), Natural Science Foundation of Zhejiang Province (LY18B010003), and the Ningbo Key Innovation Team (2014B81005), and sponsorship by the K.C. Wong Magna Fund in Ningbo University. ; Approved Most recent IF: 4.036
Call Number UA @ admin @ c:irua:158566 Serial 5258
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Author Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
Title Transport of cystine across xC-antiporter Type A1 Journal article
Year 2019 Publication Archives of biochemistry and biophysics Abbreviated Journal Arch Biochem Biophys
Volume 664 Issue Pages 117-126
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461411200014 Publication Date 2019-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-9861 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.165 Times cited 3 Open Access OpenAccess
Notes Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational 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 (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. Approved Most recent IF: 3.165
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:158571 Serial 5183
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Author Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H.
Title Single-layer Janus-type platinum dichalcogenides and their heterostructures Type A1 Journal article
Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 123 Issue 7 Pages 4549-4557
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459836900071 Publication Date 2019-01-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 20 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:158617 Serial 5229
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Author Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C.
Title Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications Type A1 Journal article
Year 2019 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 10 Issue 4 Pages 727-734
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459948800005 Publication Date 2019-01-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited 88 Open Access
Notes ; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ; Approved Most recent IF: 9.353
Call Number UA @ admin @ c:irua:158618 Serial 5194
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Author Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J.
Title Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1-xSrxCoO3-\delta perovskite composite electrodes Type A1 Journal article
Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 21 Issue 6 Pages 3327-3338
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459584900049 Publication Date 2019-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 5 Open Access OpenAccess
Notes ; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ; Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:158625 Serial 5244
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Author Blondiaux, E.; Bomon, J.; Smolen, M.; Kaval, N.; Lemière, F.; Sergeyev, S.; Diels, L.; Sels, B.; Maes, B.U.W.
Title Bio-based aromatic amines from lignin-derived monomers Type A1 Journal article
Year 2019 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume 7 Issue 7 Pages 6906-6916
Keywords A1 Journal article; Engineering sciences. Technology; Organic synthesis (ORSY); Sustainable Energy, Air and Water Technology (DuEL)
Abstract A new approach to synthesize valuable 3,4-dialkoxyanilines and alkyl propionates from lignin-derived 4-propylguaiacol and -catechol with overall isolated yields up to 65% has been described. The strategy is based on the introduction of nitrogen via a Beckmann rearrangement. Amino introduction therefore coincides with a C-defunctionalization reaction; overall a replacement of the propyl chain by an amino group is obtained. The process only requires cheap bulk chemicals as reagents/reactants and does not involve column chromatography to purify the reaction products. Furthermore, all carbon atoms from the biorenewable lignin-derived monomers are transformed into valuable compounds. Greenness was assessed by performing a Green Metrics analysis on two dialkoxyanilines. A comparison was made with literature routes for these compounds starting from a petrochemical substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000463462100050 Publication Date 2019-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:159378 Serial 7556
Permanent link to this record
 

 
Author Van Velthoven, N.; Waitschat, S.; Chavan, S.M.; Liu, P.; Smolders, S.; Vercammen, J.; Bueken, B.; Bals, S.; Lillerud, K.P.; Stock, N.; De Vos, D.E.
Title Single-site metal-organic framework catalysts for the oxidative coupling of arenes via C-H/C-H activation Type A1 Journal article
Year 2019 Publication Chemical science Abbreviated Journal Chem Sci
Volume 10 Issue 10 Pages 3616-3622
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract C-H activation reactions are generally associated with relatively low turnover numbers (TONs) and high catalyst concentrations due to a combination of low catalyst stability and activity, highlighting the need for recyclable heterogeneous catalysts with stable single-atom active sites. In this work, several palladium loaded metal-organic frameworks (MOFs) were tested as single-site catalysts for the oxidative coupling of arenes (e.g. o-xylene) via C-H/C-H activation. Isolation of the palladium active sites on the MOF supports reduced Pd(0) aggregate formation and thus catalyst deactivation, resulting in higher turnover numbers (TONs) compared to the homogeneous benchmark reaction. Notably, a threefold higher TON could be achieved for palladium loaded MOF-808 due to increased catalyst stability and the heterogeneous catalyst could efficiently be reused, resulting in a cumulative TON of 1218 after three runs. Additionally, the palladium single-atom active sites on MOF-808 were successfully identified by Fourier transform infrared (FTIR) and extended X-ray absorption fine structure (EXAFS) spectroscopy.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000463759100017 Publication Date 2019-02-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 68 Open Access OpenAccess
Notes ; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no. [720996]. N. V. V., S. S., J. V., B. B. and D. E. D. V. thank the FWO for funding (SB, Aspirant and postdoctoral grants). The electron microscopy work was supported by FWO funding G038116. D. E. D. V. is grateful for KU Leuven support in the frame of the CASAS Metusalem project and a C3 type project. The XAS experiments were performed on beamline BM26A at the European Synchrotron Radiation Facility (ESRF), Grenoble, France. We are grateful to D. Banerjee at the ESRF for providing assistance in using beamline BM26A. Johnson Matthey and S. Bennett are gratefully acknowledged for providing Smopex-102. ; Approved Most recent IF: 8.668
Call Number UA @ admin @ c:irua:159403 Serial 5259
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Author Tan, X.; Stephens, P.W.; Hendrickx, M.; Hadermann, J.; Segre, C.U.; Croft, M.; Kang, C.-J.; Deng, Z.; Lapidus, S.H.; Kim, S.W.; Jin, C.; Kotliar, G.; Greenblatt, M.
Title Tetragonal Cs1.17In0.81Cl3 : a charge-ordered indium halide perovskite derivative Type A1 Journal article
Year 2019 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 31 Issue 6 Pages 1981-1989
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Polycrystalline samples of Cs1.17In0.81Cl3 were prepared by annealing a mixture of CsCl, InCl, and InCl3, stoichiometric for the targeted CsInCl3. Synchrotron powder X-ray diffraction refinement and chemical analysis by energy dispersive X-ray indicated that Cs1.17In0.81Cl3, a tetragonal distorted perovskite derivative (I4/m), is the thermodynamically stable product. The refined unit cell parameters and space group were confirmed by electron diffraction. In the tetragonal structure, In+ and In3+ are located in four different crystallographic sites, consistent with their corresponding bond lengths. In1, In2, and In3 are octahedrally coordinated, whereas In4 is at the center of a pentagonal bipyramid of Cl because of the noncooperative octahedral tilting of In4Cl6. The charged-ordered In+ and In3+ were also confirmed by X-ray absorption and Raman spectroscopy. Cs1.17In0.81Cl3 is the first example of an inorganic halide double perovskite derivative with charged-ordered In+ and In3+. Band structure and optical conductivity calculations were carried out with both generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) approach; the GGA calculations estimated the band gap and optical band gap to be 2.27 eV and 2.4 eV, respectively. The large and indirect band gap suggests that Cs1.17In0.81Cl3 is not a good candidate for photovoltaic application.
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Language Wos 000462950400017 Publication Date 2019-02-19
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ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 6 Open Access OpenAccess
Notes ; M.G. and X.T. were supported by the Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy under DOE Grant No. DE-FOA-0001276. M.G. also acknowledges support of NSF-DMR-1507252 grant. G.K. and C.-J.K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. The use of the Advanced Photon Source at the Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The works at IOPCAS were supported by NSF & MOST of China through research projects. ; Approved Most recent IF: 9.466
Call Number UA @ admin @ c:irua:159413 Serial 5262
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