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Author De Baere, K.; Verstraelen, H.; Willemen, R.; Smet, J.-P.; Tchuindjang, J.T.; Lecomte-Beckers, J.; Lenaerts, S.; Meskens, R.; Jung, H.G.; Potters, G. pdf  doi
openurl 
  Title Assessment of corrosion resistance, material properties, and weldability of alloyed steel for ballast tanks Type A1 Journal article
  Year 2017 Publication Journal of marine science and technology Abbreviated Journal (up) J Mar Sci Tech-Japan  
  Volume 22 Issue 1 Pages 176-199  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Ballast tanks are of great importance in the lifetime of modern merchant ships. Making a ballast tank less susceptible to corrosion can, therefore, prolong the useful life of a ship and, thereby, lower its operational cost. An option to reinforce a ballast tank is to construct it out of a corrosion-resistant steel type. Such steel was recently produced by POSCO Ltd., South Korea. After 6 months of permanent immersion, the average corrosion rate of A and AH steel (31 samples) was 535 g m(-2) year(-1), while the Korean CRS was corroding with 378 g m(-2) year(-1). This entails a gain of 29 %. Follow-up measurements after 10, 20, and 24 months confirmed this. The results after 6 months exposure to alternating wet/dry conditions are even more explicit. Furthermore, the physical and metallurgical properties of this steel show a density of 7.646 t/m(3), the elasticity modulus 209.3 GPa, the tensile strength 572 MPa, and the hardness 169HV10. Microscopically, the metal consists of equiaxed and recrystallized grains (ferrite and pearlite), with an average size of between 20 and 30 A mu m (ASTM E 112-12 grain size number between 7 and 8) with a few elongated pearlitic grains. The structure is banded ferrite/pearlite. On the basis of a series of energy dispersive X-ray spectrometer measurements the lower corrosion rate of the steel can be attributed to the interplay of Al, Cr, their oxides, and the corroding steel. In addition, the role of each element in the formation of oxide layers and the mechanisms contributing to the corrosion resistance are discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000395006400015 Publication Date 2016-07-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0948-4280 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 0.838 Times cited 3 Open Access  
  Notes ; This paper is published with the explicit permission of POSCO Ltd., original source of the corrosion resistant steel. Due to the creativity of the POSCO engineers and scientists, we could have our challenge, presented in this manuscript. The authors wish to thank the BOF funding received from the University of Antwerp and the Maritime Academy. We also wish to express our gratitude towards to the American Bureau of Shipping for their assistance in procuring the CRS plates, their moral and financial support, as well as to OCAS (Arcelor Mittal, Zelzate, Belgium) for their assistance in a number of measurements. ; Approved Most recent IF: 0.838  
  Call Number UA @ admin @ c:irua:142509 Serial 5928  
Permanent link to this record
 
 
Author Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. url  doi
openurl 
  Title Large CO2 uptake on a monolayer of CaO Type A1 Journal article
  Year 2017 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal (up) J Mater Chem A  
  Volume 5 Issue 5 Pages 2110-2114  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000395074300035 Publication Date 2016-12-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 2 Open Access  
  Notes ; ; Approved Most recent IF: 8.867  
  Call Number UA @ lucian @ c:irua:142034 Serial 4556  
Permanent link to this record
 
 
Author Pulinthanathu Sree, S.; Dendooven, J.; Geerts, L.; Ramachandran, R.K.; Javon, E.; Ceyssens, F.; Breynaert, E.; Kirschhock, C.E.A.; Puers, R.; Altantzis, T.; Van Tendeloo, G.; Bals, S.; Detavernier, C.; Martens, J.A. pdf  url
doi  openurl
  Title 3D porous nanostructured platinum prepared using atomic layer deposition Type A1 Journal article
  Year 2017 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal (up) J Mater Chem A  
  Volume 5 Issue 5 Pages 19007-19016  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract A robust and easy to handle 3D porous platinum structure was created via replicating the 3D channel system

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

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

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

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

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

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

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

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

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

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

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

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

a large impedance improvement in comparison with reference Pt electrodes.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000411232100010 Publication Date 2017-06-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 9 Open Access OpenAccess  
  Notes This work was supported by the Flemish government through long-term structural funding (Methusalem) to JAM and FWO for a research project (G0A5417N). JD, TA and FC acknowledge Flemish FWO for a post-doctoral fellowship. S. B. acknowledges funding from ERC Starting Grant COLOURATOMS (335078). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 8.867  
  Call Number EMAT @ emat @ c:irua:144624 c:irua:144624 c:irua:144624UA @ admin @ c:irua:144624 Serial 4634  
Permanent link to this record
 
 
Author Ben Dkhil, S.; Pfannmöller, M.; Ata, I.; Duche, D.; Gaceur, M.; Koganezawa, T.; Yoshimoto, N.; Simon, J.-J.; Escoubas, L.; Videlot-Ackermann, C.; Margeat, O.; Bals, S.; Bauerle, P.; Ackermann, J. doi  openurl
  Title Time evolution studies of dithieno[3,2-b:2 ',3 '-d] pyrrole-based A-D-A oligothiophene bulk heterojunctions during solvent vapor annealing towards optimization of photocurrent generation Type A1 Journal article
  Year 2017 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal (up) J Mater Chem A  
  Volume 5 Issue 5 Pages 1005-1013  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Solvent vapor annealing (SVA) is one of the main techniques to improve the morphology of bulk heterojunction solar cells using oligomeric donors. In this report, we study time evolution of nanoscale morphological changes in bulk heterojunctions based on a well-studied dithienopyrrole-based A-D-A oligothiophene (dithieno[3,2-b: 2',3'-d] pyrrole named here 1) blended with [6,6]-phenyl-C-71-butyric acid methyl ester (PC71BM) to increase photocurrent density by combining scanning transmission electron microscopy and low-energy-loss spectroscopy. Our results show that SVA transforms the morphology of 1 : PC71BM blends by a three-stage mechanism: highly intermixed phases evolve into nanostructured bilayers that correspond to an optimal blend morphology. Additional SVA leads to completely phaseseparated micrometer-sized domains. Optical spacers were used to increase light absorption inside optimized 1 : PC71BM blends leading to solar cells of 7.74% efficiency but a moderate photocurrent density of 12.3 mA cm (-2). Quantum efficiency analyses reveal that photocurrent density is mainly limited by losses inside the donor phase. Indeed, optimized 1 : PC71BM blends consist of large donor-enriched domains not optimal for exciton to photocurrent conversion. Shorter SVA times lead to smaller domains; however they are embedded in large mixed phases suggesting that introduction of stronger molecular packing may help us to better balance phase separation and domain size enabling more efficient bulk heterojunction solar cells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000394430800018 Publication Date 2016-11-30  
  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 8.867 Times cited 19 Open Access Not_Open_Access  
  Notes ; We acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant number: F1110019V/201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant number: 287594). The synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (Proposal No. 2016A1568). We further acknowledge financial support via ERC Starting Grant Colouratoms (335078). ; Approved Most recent IF: 8.867  
  Call Number UA @ lucian @ c:irua:142602UA @ admin @ c:irua:142602 Serial 4695  
Permanent link to this record
 
 
Author Lu, J.; Bartholomeeusen, E.; Sels, B.F.; Schryvers, D. pdf  url
doi  openurl
  Title Internal architecture of coffin-shaped ZSM-5 zeolite crystals with hourglass contrast unravelled by focused ion beam-assisted transmission electron microscopy: INTERNAL ARCHITECTURE OF COFFIN-SHAPED Type A1 Journal article
  Year 2017 Publication Journal of microscopy Abbreviated Journal (up) J Microsc-Oxford  
  Volume 265 Issue 265 Pages 27-33  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Optical microscopy, focused ion beam and transmission electron microscopy are combined to study the internal architecture in a coffin-shaped ZSM-5 crystal showing an hourglass contrast in optical microscopy. Based on parallel lamellas from different positions in the crystal, the orientation relationships between the intergrowth components of the crystal are studied and the internal architecture and growth mechanism are illustrated. The crystal is found to contain two pyramid-like components aside from a central component. Both pyramid-like components are rotated by 90 degrees along the common c-axis and with respect to the central component while the interfaces between the components show local zig-zag feature, the latter indicating variations in relative growth velocity of the two components. The pyramid-like intergrowth components are larger and come closer to one another in the middle of the crystal than at the edges, but they do not connect. A model of multisite nucleation and growth of 90 degrees intergrowth components is proposed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000392487400004 Publication Date 2016-08-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2720 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.692 Times cited 4 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G.0603.10N ; Approved Most recent IF: 1.692  
  Call Number EMAT @ emat @ c:irua:141015 Serial 4437  
Permanent link to this record
 
 
Author Mehta, A.N.; Zhang, H.; Dabral, A.; Richard, O.; Favia, P.; Bender, H.; Delabie, A.; Caymax, M.; Houssa, M.; Pourtois, G.; Vandervorst, W. pdf  doi
openurl 
  Title Structural characterization of SnS crystals formed by chemical vapour deposition Type A1 Journal article
  Year 2017 Publication Journal of microscopy T2 – 20th International Conference on Microscopy of Semiconducting Materials, (MSM), APR 09-13, 2017, Univ Oxford, Univ Oxford, Oxford, ENGLAND Abbreviated Journal (up) J Microsc-Oxford  
  Volume 268 Issue 3 Pages 276-287  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract <script type='text/javascript'>document.write(unpmarked('The crystal and defect structure of SnS crystals grown using chemical vapour deposition for application in electronic devices are investigated. The structural analysis shows the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nanometer scale thickness, and much thicker but smaller crystallites. Both show similar Raman response associated with SnS. The structural analysis with transmission electron microscopy shows that the flakes are single crystals of -SnS with [010] normal to the substrate. Parallel with the surface of the flakes, lamellae with varying thickness of a new SnS phase are observed. High-resolution transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), first-principles simulations (DFT) and nanobeam diffraction (NBD) techniques are employed to characterise this phase in detail. DFT results suggest that the phase is a strain stabilised \u0027 one grown epitaxially on the -SnS crystals. TEM analysis shows that the crystallites are also -SnS with generally the [010] direction orthogonal to the substrate. Contrary to the flakes the crystallites consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. Under high-dose electron irradiation, the SnS structure is reduced and -Sn formed. It is shown that this damage only occurs for SnS in direct contact with SiO2. Lay description SnS is a p-type semiconductor, which has attracted significant interest for electronic devices due to its unique properties, low-toxicity and abundance of Sn in nature. Although in the past it has been most extensively studied as the absorber material in solar cells, it has recently garnered interest for application as a p-type two-dimensional semiconductor in nanoelectronic devices due to its anisotropic layered structure similar to the better known phosphorene. Tin sulphide can take the form of several phases and the electronic properties of the material depend strongly on its crystal structure. It is therefore crucial to study the crystal structure of the material in order to predict the electronic properties and gain insight into the growth mechanism. In this work, SnS crystals deposited using a chemical vapour deposition technique are investigated extensively for their crystal and defect structure using transmission electron microscopy (TEM) and related techniques. We find the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nm scale thickness, and much thicker but smaller crystallites. The flakes are single crystals of -SnS and contain lamellae with varying thickness of a different phase which appear to be -SnS at first glance. High-resolution scanning transmission electron microscopy is used to characterise these lamellae where the annular bright field (ABF) mode better reveals the position of the sulphur columns. The sulphur columns in the lamellae are found to be shifted relative to the -SnS structure which indicates the formation of a new phase which is a distorted version of the phase which we tentatively refer to as \u0027-SnS. Simulations based on density functional theory (DFT) are used to model the interface and a similar shift of sulphur columns in the -SnS layer is observed which takes place as a result of strong interaction at the interface between the two phases resulting in strain transfer. Nanobeam electron diffraction (NBD) is used to map the lattice mismatch in the thickness of the flakes which reveals good in-plane matching and some expansion out-of-plane in the lamellae. Contrary to the flakes the crystallites are made solely of -SnS and consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. At high electron doses, SnS is reduced to -Sn, however the damage occurs only for SnS in direct contact with SiO2.'));  
  Address  
  Corporate Author Thesis  
  Publisher Wiley Place of Publication Hoboken Editor  
  Language Wos 000415900300009 Publication Date 2017-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2720 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.692 Times cited 2 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 1.692  
  Call Number UA @ lucian @ c:irua:147692 Serial 4898  
Permanent link to this record
 
 
Author Bal, K.M.; Cautereels, J.; Blockhuys, F. pdf  url
doi  openurl
  Title Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 Type A1 Journal article
  Year 2017 Publication Journal of molecular structure Abbreviated Journal (up) J Mol Struct  
  Volume 1132 Issue Pages 102-108  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000393254400015 Publication Date 2016-08-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2860 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.753 Times cited Open Access Not_Open_Access: Available from 03.10.2019  
  Notes Approved Most recent IF: 1.753  
  Call Number UA @ lucian @ c:irua:145533 Serial 4726  
Permanent link to this record
 
 
Author Lambrinou, K.; Charalampopoulou, E.; Van der Donck, T.; Delville, R.; Schryvers, D. pdf  url
doi  openurl
  Title Dissolution corrosion of 316L austenitic stainless steels in contact with static liquid lead-bismuth eutectic (LBE) at 500 °C Type A1 Journal article
  Year 2017 Publication Journal of nuclear materials Abbreviated Journal (up) J Nucl Mater  
  Volume 490 Issue 490 Pages 9-27  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract This work addresses the dissolution corrosion behaviour of 316L austenitic stainless steels. For this purpose, solution-annealed and cold-deformed 316L steels were simultaneously exposed to oxygen-poor (<10-8 mass%) static liquid lead-bismuth eutectic (LBE) for 253e3282 h at 500 °C. Corrosion was consistently more severe for the cold-drawn steels than the solution-annealed steel, indicating the importance of the steel thermomechanical state. The thickness of the dissolution-affected zone was nonuniform, and sites of locally-enhanced dissolution were occasionally observed. The progress of LBE dissolution attack was promoted by the interplay of certain steel microstructural features (grain boundaries, deformation twin laths, precipitates) with the dissolution corrosion process. The identified dissolution mechanisms were selective leaching leading to steel ferritization, and non-selective leaching; the latter was mainly observed in the solution-annealed steel. The maximum corrosion rate decreased with exposure time and was found to be inversely proportional to the depth of dissolution attack.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000403132300002 Publication Date 2017-04-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3115 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.048 Times cited 24 Open Access OpenAccess  
  Notes The authors would like to acknowledge the following 316L stainless steel suppliers: Industeel, ArcelorMittal Group, for the 316LSA plate procured and characterised in the FP6 EUROTRANSDEMETRA project (Contract no. FI6W-CT-2004-516520); OLARRA Aceros Inoxidables, Spain, for the 316LH1 rod; and SIDERO STAAL nv, Belgium, for the 316LH2 rod. K. Lambrinou would like to thank J. Joris for technical support during the launching and follow up of all corrosion tests, J. Lim for the manufacturing and calibration of the oxygen sensors used in these tests, T. Lapauw for the XRD measurements on the pristine steels, and S. Van den Broeck for the FIB sample preparation. Special thanks to S. Gavrilov for fruitful and intense discussions. The authors gratefully acknowledge the funding provided in the framework of the ongoing development of the MYRRHA irradiation facility. The research leading to these results falls within the framework of the European Energy Research Alliance Joint Programme on Nuclear Materials (EERA JPNM). Approved Most recent IF: 2.048  
  Call Number EMAT @ emat @ c:irua:142644 Serial 4563  
Permanent link to this record
 
 
Author Cautaerts, N.; Delville, R.; Dietz, W.; Verwerft, M. pdf  url
doi  openurl
  Title Thermal creep properties of Ti-stabilized DIN 1.4970 (15-15Ti) austenitic stainless steel pressurized cladding tubes Type A1 Journal article
  Year 2017 Publication Journal of nuclear materials Abbreviated Journal (up) J Nucl Mater  
  Volume 493 Issue Pages 154-167  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract This paper presents a large database of thermal creep data from pressurized unirradiated DIN 1.4970 Ti-stabilized austenitic stainless steel (i.e. EN 1515CrNiMoTiB or “15-15Ti”) cladding tubes from more than 1000 bi-axial creep tests conducted during the fast reactor R&D program of the DeBeNe (Deutschland-Belgium- Netherlands) consortium between the 1960's to the late 1980's. The data comprises creep rate and time-to-rupture between 600 and 750 degrees C and a large range of stresses. The data spans tests on material from around 70 different heats and 30 different melts. Around one fourth of the data was obtained from cold worked material, the rest was obtained on cold worked + aged (800 degrees C, 2 h) material. The data are graphically presented in log-log graphs. The creep rate data is fit with a sinh correlation, the time to rupture data is fit with a modified exponential function through the Larson-Miller parameter. Local equivalent parameters to Norton's law are calculated and compared to literature values for these types of steels and related to possible creep mechanisms. Some time to rupture data above 950 degrees C is compared to literature dynamic recrystallization data. Time to rupture data between 600 and 750 degrees C is also compared to literature data from 316 steel. Time to rupture was correlated directly to creep rate with the Monkman-Grant relationship at different temperatures. (C) 2017 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000408044000018 Publication Date 2017-06-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3115 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.048 Times cited 5 Open Access OpenAccess  
  Notes ; ; Approved Most recent IF: 2.048  
  Call Number UA @ lucian @ c:irua:145686 Serial 4753  
Permanent link to this record
 
 
Author Tarasov, A.; Hu, Z.-Y.; Meledina, M.; Trusov, G.; Goodilin, E.; Van Tendeloo, G.; Dobrovolsky, Y. pdf  url
doi  openurl
  Title One-Step Microheterogeneous Formation of Rutile@Anatase Core–Shell Nanostructured Microspheres Discovered by Precise Phase Mapping Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 121 Pages 4443-4450  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Nanostructured core−shell microspheres with a rough rutile core and a thin anatase shell are synthesized via a one-step heterogeneous templated hydrolysis process of TiCl4 vapor on the aerosol water−air interface. The rutile-in-anatase core−shell structure has been evidenced by different electron microscopy techniques, including electron energy-loss spectroscopy and 3D electron tomography. A new mechanism for the formation of a crystalline rutile core inside the anatase shell is proposed based on a statistical evaluation of a large number of electron microscopy data. We found that the control over the TiCl4 vapor pressure, the ratio between TiCl4 and H2O aerosol, and the reaction conditions plays a crucial role in the formation of the core−shell morphology and increases the yield of nanostructured microspheres.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000395616200038 Publication Date 2017-03-02  
  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 4 Open Access OpenAccess  
  Notes Z.-Y.H., M. M., and G.V.T. acknowledge support from the the EC Framework 7 program ESTEEM2 (Reference 312483). Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @ c:irua:141720 Serial 4472  
Permanent link to this record
 
 
Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 121 Pages 5787-5799  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000396969900037 Publication Date 2017-03-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 5 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @ c:irua:142202 Serial 4537  
Permanent link to this record
 
 
Author Mernissi Cherigui, E.A.; Sentosun, K.; Bouckenooge, P.; Vanrompay, H.; Bals, S.; Terryn, H.; Ustarroz, J. url  doi
openurl 
  Title A Comprehensive Study of the Electrodeposition of Nickel Nanostructures from Deep Eutectic Solvents: Self-Limiting Growth by Electrolysis of Residual Water Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 121 Pages 9337-9347  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride – urea (1:2 ChCl-U) deep eutectic solvent (DES). By combining electrochemical techniques with ex-situ FE-SEM, XPS, HAADF-STEM and EDX, the electrochemical processes occurring during nickel deposition were better understood. Special attention was given to the interaction between the solvent and the growing nickel nanoparticles. The application of a suffciently negative potential results into the electrocatlytic hydrolisis of residual water in the DES, which leads to the formation of a mixed layer of Ni/Ni(OH)2(ads). In addition, hydrogen bonds between hydroxide species and the DES components could be formed, quenching the growth of the nickel clusters favouring their aggregation. Due to these processes, a highly dense distribution of nickel nanostructures can be obtained within a wide potential range. Understanding the role of residual water and the interactions at the interface during metal electrodeposition from DESs is essential to produce supported nanostructures in a controllable way for a broad range of applications and technologies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400881100027 Publication Date 2017-04-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 66 Open Access OpenAccess  
  Notes E.A. Mernissi Cherigui acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). H.V. gratefully acknowledges financial support by the Flemish Fund for Scientifi c Research (FWO Vlaanderen). Finally, J. Ustarroz acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @ c:irua:142208UA @ admin @ c:irua:142208 Serial 4551  
Permanent link to this record
 
 
Author Berthelot, A.; Bogaerts, A. pdf  url
doi  openurl
  Title Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 121 Pages 8236-8251  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400039300002 Publication Date 2017-04-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 47 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @ c:irua:142809 Serial 4567  
Permanent link to this record
 
 
Author Benetti, G.; Caddeo, C.; Melis, C.; Ferrini, G.; Giannetti, C.; Winckelmans, N.; Bals, S.; J Van Bael, M.; Cavaliere, E.; Gavioli, L.; Banfi, F. pdf  url
doi  openurl
  Title Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 121 Pages 22434-22441  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Ultrathin metal nanoparticles coatings, synthesized by gas-phase deposition, are emerging as go-to materials in a variety of fields ranging from pathogens control, sensing to energy storage. Predicting their morphology and mechanical properties beyond a trial-and-error approach is a crucial issue limiting their exploitation in real-life applications. The morphology and mechanical properties of Ag nanoparticles ultrathin films, synthesized by supersonic cluster beam deposition, are here assessed adopting a bottom-up, multi-technique approach. A virtual film model is proposed merging high resolution scanning transmission electron microscopy, supersonic cluster beam dynamics and molecular dynamics simulations. The model is validated against mechanical nanometrology measurements and is readily extendable to metals other than Ag. The virtual film is shown to be a flexible and reliable predictive tool to access morphology-dependent properties such as mesoscale gas-dynamics and elasticity of ultrathin films synthesized by gas-phase deposition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000413131700072 Publication Date 2017-09-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 30 Open Access OpenAccess  
  Notes ; All authors thank Prof. Dr. Luciano Colombo for enlightening discussions. C.C. and F.B. acknowledge financial support from the MIUR Futuro in ricerca 2013 Grant in the frame of the ULTRANANO Project (Project No. RBFR13NEA4). F.B., G.F., and C.G. acknowledge support from Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants. F.B. acknowledges financial support from Fondazione E.U.L.O. The authors acknowledge financial support from the European Union through the seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). ; Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @c:irua:145828UA @ admin @ c:irua:145828 Serial 4706  
Permanent link to this record
 
 
Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. doi  openurl
  Title Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 29 Pages 15687-15695  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000406726200022 Publication Date 2017-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:145195 Serial 4715  
Permanent link to this record
 
 
Author Vets, C.; Neyts, E.C. doi  openurl
  Title Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 28 Pages 15430-15436  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000406355700050 Publication Date 2017-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:145206 Serial 4725  
Permanent link to this record
 
 
Author Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A. pdf  url
doi  openurl
  Title CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 44 Pages 24470-24479  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000415140400014 Publication Date 2017-11-09  
  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 Open Access OpenAccess  
  Notes H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:147193 Serial 4765  
Permanent link to this record
 
 
Author Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P. pdf  url
doi  openurl
  Title Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 121 Pages 26275-26286  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract Anatase nanosheets with exposed {001} facets

have gained increasing interest for photocatalytic applications. To

fully understand the structure-to-activity relation, combined

experimental and computational methods have been exploited.

Anatase nanosheets were prepared under hydrothermal conditions

in the presence of fluorine ions. High resolution scanning

transmission electron microscopy was used to fully characterize

the synthesized material, confirming the TiO2 nanosheet

morphology. Moreover, the surface structure and composition

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

scanning transmission electron microscopy (ABF-STEM) and

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

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

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

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

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

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

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

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

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

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

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

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

near the surface, show only a low photocatalytic activity.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000417228500017 Publication Date 2017-11-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 20 Open Access OpenAccess  
  Notes The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 Serial 4771  
Permanent link to this record
 
 
Author Heijkers, S.; Bogaerts, A. pdf  url
doi  openurl
  Title CO2Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal (up) J Phys Chem C  
  Volume 121 Issue 41 Pages 22644-22655  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000413617900007 Publication Date 2017-10-19  
  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 6 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:147436 Serial 4801  
Permanent link to this record
 
 
Author Yang, C.; Laberty-Robert, C.; Batuk, D.; Cibin, G.; Chadwick, A.V.; Pimenta, V.; Yin, W.; Zhang, L.; Tarascon, J.-M.; Grimaud, A. url  doi
openurl 
  Title Phosphate ion functionalization of perovskite surfaces for enhanced oxygen evolution reaction Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry letters Abbreviated Journal (up) J Phys Chem Lett  
  Volume 8 Issue 15 Pages 3466-3472  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Recent findings revealed that surface oxygen can participate in the oxygen evolution reaction (OER) for the most active catalysts, which eventually triggers a new mechanism for which the deprotonation of surface intermediates limits the OER activity. We propose in this work a “dual strategy” in which tuning the electronic properties of the oxide, such as La1-xSrxCoO3-delta, can be dissociated from the use of surface functionalization with phosphate ion groups (P-i) that enhances the interfacial proton transfer. Results show that the P-i functionalized La0.5Sr0.5CoO3-delta gives rise to a significant enhancement of the OER activity when compared to La0.5Sr0.5Co3-delta and LaCoO3. We further demonstrate that the P-i surface functionalization selectivity enhances the activity when the OER kinetics is limited by the proton transfer. Finally, this work suggests that tuning the catalytic activity by such a “dual approach” may be a new and largely unexplored avenue for the design of novel high-performance catalysts.  
  Address  
  Corporate Author Thesis  
  Publisher American Chemical Society Place of Publication Washington, D.C Editor  
  Language Wos 000407191300003 Publication Date 2017-07-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.353 Times cited 31 Open Access OpenAccess  
  Notes ; C.Y., J.-M.T., D.B., and A.G. acknowledge funding from the European Research Council (ERC) (FP/2014)/ERC Grant-Project 670116-ARPEMA. We acknowledge Diamond Light Source for time awarded to the Energy Materials BAG on Beamline B18, under Proposal sp12559. ; Approved Most recent IF: 9.353  
  Call Number UA @ lucian @ c:irua:145730 Serial 4747  
Permanent link to this record
 
 
Author Ozkan, A.; Bogaerts, A.; Reniers, F. pdf  url
doi  openurl
  Title Routes to increase the conversion and the energy efficiency in the splitting of CO2by a dielectric barrier discharge Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 50 Pages 084004  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Here, we present routes to increase CO2 conversion into CO using an atmospheric pressure dielectric-barrier discharge. The change in conversion as a function of simple plasma parameters, such as power, flow rate, but also frequency, on-and-off power pulse, thickness and the chemical nature of the dielectric, wall and gas temperature, are described. By means of an in-depth electrical characterization of the discharge (effective plasma voltage, dielectric voltage, plasma current, number and lifetime of the microdischarges), combined with infrared analysis of the walls of the reactor, optical emission spectroscopy for the gas temperature, and mass spectrometry for the CO2 conversion, we propose a global interpretation of the effect of all the experimental parameters on the conversion and efficiency of the reaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000395400700001 Publication Date 2017-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 28 Open Access OpenAccess  
  Notes The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Interuniversity Attraction Pole) program PSIPhysical Chemistry of Plasma–Surface Interaction financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by the Fonds David et Alice Van Buuren. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @ c:irua:140093 Serial 4415  
Permanent link to this record
 
 
Author Verlackt, C.C.W.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Atomic scale behavior of oxygen-based radicals in water Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 50 Pages 11LT01  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition,

the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000415252400001 Publication Date 2017-02-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 11 Open Access OpenAccess  
  Notes The authors thank Peter Bruggeman (University of Minnesota, USA) and Jan Benedikt (Ruhr-Universität Bochum, Germany) for the interesting discussions regarding the existence of O in aqueous solutions. Furthermore, they acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (project number G012413N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @ c:irua:140845 Serial 4420  
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Hussain, S.; Kovacevic, E.; Brault, P.; Boulmer-Leborgne, C.; Neyts, E.C. pdf  url
doi  openurl
  Title Nanoscale mechanisms of CNT growth and etching in plasma environment Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 50 Pages 184001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma-enhanced chemical deposition (PECVD) of carbon nanotubes has already been shown to allow chirality control to some extent. In PECVD, however, etching may occur simultaneously with the growth, and the occurrence of intermediate processes further significantly complicates the growth process.

We here employ a computational approach with experimental support to study the plasma-based formation of Ni nanoclusters, Ni-catalyzed CNT growth and subsequent etching processes, in order to understand the underpinning nanoscale mechanisms. We find that hydrogen is the dominant factor in both the re-structuring of a Ni film and the subsequent appearance of Ni nanoclusters, as well as in the CNT nucleation and etching processes. The obtained results are compared with available theoretical and experimental studies and provide a deeper understanding of the occurring nanoscale mechanisms in plasma-assisted CNT nucleation and growth.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000398300900001 Publication Date 2017-04-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 6 Open Access OpenAccess  
  Notes UK gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof A C T van Duin for sharing the ReaxFF code. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @ c:irua:141918 Serial 4533  
Permanent link to this record
 
 
Author Adamovich, I.; Baalrud, S.D.; Bogaerts, A.; Bruggeman, P.J.; Cappelli, M.; Colombo, V.; Czarnetzki, U.; Ebert, U.; Eden, J.G.; Favia, P.; Graves, D.B.; Hamaguchi, S.; Hieftje, G.; Hori, M.; Kaganovich, I.D.; Kortshagen, U.; Kushner, M.J.; Mason, N.J.; Mazouffre, S.; Thagard, S.M.; Metelmann, H.-R.; Mizuno, A.; Moreau, E.; Murphy, A.B.; Niemira, B.A.; Oehrlein, G.S.; Petrovic, Z.L.; Pitchford, L.C.; Pu, Y.-K.; Rauf, S.; Sakai, O.; Samukawa, S.; Starikovskaia, S.; Tennyson, J.; Terashima, K.; Turner, M.M.; van de Sanden, M.C.M.; Vardelle, A. url  doi
openurl 
  Title The 2017 Plasma Roadmap: Low temperature plasma science and technology Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 50 Pages 323001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Journal of Physics D: Applied Physics published the first Plasma Roadmap in 2012

consisting of the individual perspectives of 16 leading experts in the various sub-fields of low temperature plasma science and technology. The 2017 Plasma Roadmap is the first update of a planned series of periodic updates of the Plasma Roadmap. The continuously growing interdisciplinary nature of the low temperature plasma field and its equally broad range of applications are making it increasingly difficult to identify major challenges that encompass all of the many sub-fields and applications. This intellectual diversity is ultimately a strength of the field. The current state of the art for the 19 sub-fields addressed in this roadmap demonstrates the enviable track record of the low temperature plasma field in the development of plasmas as an enabling technology for a vast range of technologies that underpin our modern society. At the same time, the many important scientific and technological challenges shared in this roadmap show that the path forward is not only scientifically rich but has the potential to make wide and far reaching contributions to many societal challenges.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405553800001 Publication Date 2017-07-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 246 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @ c:irua:144626 Serial 4629  
Permanent link to this record
 
 
Author Kong, L.; Wang, W.; Murphy, A.B.; Xia, G. pdf  url
doi  openurl
  Title Numerical analysis of direct-current microdischarge for space propulsion applications using the particle-in-cell/Monte Carlo collision (PIC/MCC) method Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 16 Pages 165203  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Microdischarges are an important type of plasma discharge that possess several unique characteristics, such as the presence of a stable glow discharge, high plasma density and intense excimer radiation, leading to several potential applications. The intense and controllable gas heating within the extremely small dimensions of microdischarges has been exploited in microthruster technologies by incorporating a micro-nozzle to generate the thrust. This kind of microthruster has a significantly improved specific impulse performance compared to conventional cold gas thrusters, and can meet the requirements arising from the emerging development and application of micro-spacecraft. In this paper, we performed a self-consistent 2D particle-in-cell simulation, with a Monte Carlo collision model, of a microdischarge operating in a prototype micro-plasma thruster with a hollow cylinder geometry and a divergent micro-nozzle. The model takes into account the thermionic electron emission including the Schottky effect, the secondary electron emission due to cathode bombardment by the plasma ions, several different collision processes, and a non-uniform argon background gas density in the cathode-anode gap. Results in the high-pressure (several hundreds of Torr), high-current (mA) operating regime showing the behavior of the plasma density, potential distribution, and energy flux towards the hollow cathode and anode are presented and discussed. In addition, the results of simulations showing the effect of different argon gas pressures, cathode material work function and discharge voltage on the operation of the microdischarge thruster are presented. Our calculated properties are compared with experimental data under similar conditions and qualitative and quantitative agreements are reached.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000398856300001 Publication Date 2017-02-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 8 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ lucian @ c:irua:143642 Serial 4674  
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Author Wang, W.; Kong, L.; Geng, J.; Wei, F.; Xia, G. url  doi
openurl 
  Title Wall ablation of heated compound-materials into non-equilibrium discharge plasmas Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 7 Pages 074005  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000394097200001 Publication Date 2017-01-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 19 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ lucian @ c:irua:141965 Serial 4702  
Permanent link to this record
 
 
Author Wang, H.; Wang, W.; Yan, J.D.; Qi, H.; Geng, J.; Wu, Y. pdf  doi
openurl 
  Title Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal (up) J Phys D Appl Phys  
  Volume 50 Issue 39 Pages 395204  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al's derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto's electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000410390100001 Publication Date 2017-07-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 3 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ lucian @ c:irua:145603 Serial 4754  
Permanent link to this record
 
 
Author Milovanovic, S.P.; Peeters, F.M. doi  openurl
  Title Strained graphene Hall bar Type A1 Journal article
  Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal (up) J Phys-Condens Mat  
  Volume 29 Issue 29 Pages 075601  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The effects of strain, induced by a Gaussian bump, on the magnetic field dependent transport properties of a graphene Hall bar are investigated. The numerical simulations are performed using both classical and quantum mechanical transport theory and we found that both approaches exhibit similar characteristic features. The effects of the Gaussian bump are manifested by a decrease of the bend resistance, RB, around zero-magnetic field and the occurrence of side-peaks in RB. These features are explained as a consequence of bump-assisted scattering of electrons towards different terminals of the Hall bar. Using these features we are able to give an estimate of the size of the bump. Additional oscillations in RB are found in the quantum description that are due to the population/depopulation of Landau levels. The bump has a minor influence on the Hall resistance even for very high values of the pseudo-magnetic field. When the bump is placed outside the center of the Hall bar valley polarized electrons can be collected in the leads.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000391584900001 Publication Date 2016-12-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 12 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. ; Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:140381 Serial 4464  
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Author Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. pdf  doi
openurl 
  Title Ab initio study of hydrogenic effective mass impurities in Si nanowires Type A1 Journal article
  Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal (up) J Phys-Condens Mat  
  Volume 29 Issue 29 Pages 095303  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000395103900002 Publication Date 2017-01-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 1 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:142447 Serial 4584  
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Author de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. pdf  doi
openurl 
  Title Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor Type A1 Journal article
  Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal (up) J Phys-Condens Mat  
  Volume 29 Issue 25 Pages 255702  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000402434900002 Publication Date 2017-02-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 5 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:144183 Serial 4676  
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