Home << 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 >> [101–159]
List View
 | 
Citations
 | 
Details
   web
Records
Author Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M.
Title Enhanced electrochemical performance of Li-rich cathode materials through microstructural control Type A1 Journal article
Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 20 Issue 20 Pages 23112-23122
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property

relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of

average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on

both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000445220500071 Publication Date 2018-08-24
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 36 Open Access OpenAccess
Notes This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara Approved Most recent IF: 4.123
Call Number EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 Serial 5062
Permanent link to this record
 
 
Author Cautaerts, N.; Delville, R.; Stergar, E.; Schryvers, D.; Verwerft, M.
Title Characterization of (Ti,Mo,Cr)C nanoprecipitates in an austenitic stainless steel on the atomic scale Type A1 Journal article
Year 2019 Publication Acta materialia Abbreviated Journal Acta Mater
Volume 164 Issue Pages 90-98
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nanometer sized (Ti,Mo,Cr)C (MX-type) precipitates that grew in a 24% cold worked Ti-stabilized austenitic stainless steel (grade DIN 1.4970, member of the 15-15Ti austenitic stainless steels) after heat treatment were fully characterized with transmission electron microscopy (TEM), probe corrected high angle annular dark field scanning transmission electron microscopy (HR-HAADF STEM), and atom probe tomography (APT). The precipitates shared the cube-on-cube orientation with the matrix and were facetted on {111} planes, yielding octahedral and elongated octahedral shapes. The misfit dislocations were believed to have Burgers vectors a/6<112> which was verified by geometrical phase analysis (GPA) strain mapping of a matrix-precipitate interface. The dislocations were spaced five to seven atomic

planes apart, on average slightly wider than expected for the lattice parameters of steel and TiC. Quantitative atom probe tomography analysis of the precipitates showed that precipitates were significantly enriched in Mo, Cr and V, and that they were hypostoichiometric with respect to C. These findings were consistent with a reduced lattice parameter. The precipitates were found primarily on Shockley

partial dislocations originating from the original perfect dislocation network. These novel findings could contribute to the understanding of how TiC nanoprecipitates interact with point defects and matrix dislocations. This is essential for the application of these Ti-stabilized steels in high temperature environments or fast spectrum nuclear fission reactors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000456902800008 Publication Date 2018-10-11
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.301 Times cited 2 Open Access Not_Open_Access: Available from 12.10.2020
Notes This work was supported by ENGIE [contract number 2015-AC- 007 e BSUEZ6900]; the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07- 051D14517 as part of a Nuclear Science User Facilities experiment; and by the MYRRHA program in development at SCKCEN, Belgium. Special thanks to Dr. H. Mezerji and Dr. T. Altantzis for the work on the FEI Titan microscope.We also want to thank Ms. J. Burns for the help on the FIB and Dr. Y. Wu at CAES for conducting the APT measurements. Approved Most recent IF: 5.301
Call Number EMAT @ emat @c:irua:154873UA @ admin @ c:irua:154873 Serial 5060
Permanent link to this record
 
 
Author Liao, Z.; Gauquelin, N.; Green, R.J.; Müller-Caspary, K.; Lobato, I.; Li, L.; Van Aert, S.; Verbeeck, J.; Huijben, M.; Grisolia, M.N.; Rouco, V.; El Hage, R.; Villegas, J.E.; Mercy, A.; Bibes, M.; Ghosez, P.; Sawatzky, G.A.; Rijnders, G.; Koster, G.
Title Metal–insulator-transition engineering by modulation tilt-control in perovskite nickelates for room temperature optical switching Type A1 Journal article
Year 2018 Publication America Abbreviated Journal P Natl Acad Sci Usa
Volume 115 Issue 38 Pages 9515-9520
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract In transition metal perovskites ABO3 the physical properties are largely driven by the rotations of the BO6 octahedra, which can be tuned in thin films through strain and dimensionality control. However, both approaches have fundamental and practical limitations due to discrete and indirect variations in bond angles, bond lengths and film symmetry by using commercially available substrates. Here, we introduce modulation tilt control as a new approach to tune the ground state of perovskite oxide thin films by acting explicitly on the oxygen octahedra rotation modes, i.e. directly on the bond angles. By intercalating the prototype SmNiO3 target material with a tilt-control layer, we cause the system to change the natural amplitude of a given rotation mode without affecting the interactions. In contrast to strain and dimensionality engineering, our method enables a continuous fine-tuning of the materials properties. This is achieved through two independent adjustable parameters: the nature of the tilt-control material (through its symmetry, elastic constants and oxygen rotation angles) and the relative thicknesses of the target and tilt-control materials. As a result, a magnetic and electronic phase diagram can be obtained, normally only accessible by A-site element substitution, within the single SmNiO3 compound. With this unique approach, we successfully adjusted the metal-insulator transition (MIT) to room temperature to fulfill the desired conditions for optical switching applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000447224900057 Publication Date 2018-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0027-8424 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.661 Times cited 50 Open Access OpenAccess
Notes We would like to acknowledge Prof. Z. Zhong for stimulated discussion. M.H., G.K. and G.R. acknowledge funding from DESCO program of the Dutch Foundation for Fundamental Research on Matter (FOM) with financial support from the Netherlands Organization for Scientific Research (NWO). This work was funded by the European Union Council under the 7th Framework Program (FP7) grant nr NMP3-LA-2010-246102 IFOX. J.V., S.V.A, N.G. and K.M.C. acknowledge funding from FWO projects G.0044.13N, G.0374.13N, G. 0368.15N, and G.0369.15N. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant 278510 VORTEX. N.G. and J.V. acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483- ESTEEM2). The Canadian work was supported by NSERC and the Max Planck-UBC Centre for Quantum Materials. Some experiments for this work were performed at the Canadian Light Source, which is funded by the Canada Foundation for Innovation, NSERC, the National Research Council of Canada, the Canadian Institutes of Health Research, the Government of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan. MB acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC CoG grant MINT #615759. A.M. and Ph.G. were supported by the ARC project AIMED and F.R.S-FNRS PDR project HiT4FiT and acknowledge access to Céci computing facilities funded by F.R.S-FNRS (Grant No 2.5020.1), Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No 1117545) and HPC resources from the PRACE project Megapasta. Approved Most recent IF: 9.661
Call Number EMAT @ emat @c:irua:154784UA @ admin @ c:irua:154784 Serial 5059
Permanent link to this record
 
 
Author Fuchs, J.; Aghaei, M.; Schachel, T.D.; Sperling, M.; Bogaerts, A.; Karst, U.
Title Impact of the Particle Diameter on Ion Cloud Formation from Gold Nanoparticles in ICPMS Type A1 Journal article
Year 2018 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 90 Issue 17 Pages 10271-10278
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The unique capabilities of microsecond dwell time (DT) single-particle inductively coupled plasma mass spectrometry (spICPMS) were utilized to characterize the cloud of ions generated from the introduction of suspensions of gold nanoparticles (AuNPs) into the plasma. A set of narrowly distributed particles with diameters ranging from 15.4 to 100.1 nm was synthesized and characterized according to established protocols. Statistically significant numbers of the short transient spICPMS events were evaluated by using 50 μs DT for their summed intensity, maximum intensity, and duration, of which all three were found to depend on the particle diameter. The summed intensity increases from 10 to 1661 counts and the maximum intensity from 6 to 309 counts for AuNPs with diameters from 15.4 to 83.2 nm. The event duration rises from 322 to 1007 μs upon increasing AuNP diameter. These numbers represent a comprehensive set of key data points of the ion clouds generated in ICPMS from AuNPs. The extension of event duration is of high interest to appoint the maximum possible particle number concentration at which separation of consecutive events in spICPMS can still be achieved. Moreover, the combined evaluation of all above-mentioned ion cloud characteristics can explain the regularly observed prolonged single-particle events. The transport and ionization behavior of AuNPs in the ICP was also computationally modeled to gain insight into the size-dependent signal generation. The simulated data reveals that the plasma temperature, and therefore the point of ionization of the particles, is the same for all diameters. However, the maximum number density of Au+, as well as the extent of the ion cloud, depends on the particle diameter, in agreement with the experimental data, and it provides an adequate explanation for the observed ion cloud characteristics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000444060600028 Publication Date 2018-09-04
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 5 Open Access OpenAccess
Notes We thank Dr. Harald Rösner from the Institute of Materials Physics of the University of Münster for the TEM imaging. Approved Most recent IF: 6.32
Call Number PLASMANT @ plasmant @c:irua:153651 Serial 5057
Permanent link to this record
 
 
Author Godet, M.; Vergès-Belmin, V.; Gauquelin, N.; Saheb, M.; Monnier, J.; Leroy, E.; Bourgon, J.; Verbeeck, J.; Andraud, C.
Title Nanoscale investigation by TEM and STEM-EELS of the laser induced yellowing Type A1 Journal article
Year 2018 Publication Micron Abbreviated Journal Micron
Volume 115 Issue Pages 25-31
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Nd-YAG QS laser cleaning of soiled stone at 1064 nm can sometimes result in a more yellow appearance compared to other cleaning techniques. Especially in France, this yellowing effect is still considered as a major aesthetic issue by the architects and conservators. One explanation states that the yellowing is linked to the formation of iron-rich nanophase(s) through the laser beam interaction with black crusts that would re-deposit on the cleaned substrate after irradiation. To characterize these nanophases, a model crust containing hematite was elaborated and laser irradiated using a Nd-YAG QS laser. The color of the sample shifted instantaneously from red to a bright yellow and numerous particles were ablated in a visible smoke. Transmission electron microscopy (TEM) was used to examine the morphology and the crystallinity of the neo-formed compounds, both on the surface of the samples and in the ablated materials. In addition, an investigation of the chemical and structural properties of the nanophases was conducted by X-ray dispersive energy (EDX) and electron energy loss (EELS) spectroscopies. It was found that both the surface of the sample and the ablated materials are covered by crystallized nano-spheres and nano-residues, all containing iron and oxygen, sometimes along with calcium and sulfur. In particular an interfacial area containing the four elements was evidenced between some nanostructures and the substrate. Magnetite Fe3O4 was also identified at the nanoscale. This study demonstrates that the laser yellowing of a model crust is linked to the presence of iron-rich nanophases including CaxFeySzOδ nanostructures and magnetite Fe3O4 at the surface after irradiation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000449125600004 Publication Date 2018-08-18
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0968-4328 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.98 Times cited 9 Open Access Not_Open_Access: Available from 19.08.2020
Notes The authors wish to thank Valérie Lalanne for the sample preparation for TEM and Stijn Van den Broeck for the FIB cut elaboration. The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative–I3). Approved Most recent IF: 1.98
Call Number EMAT @ emat @c:irua:154356UA @ admin @ c:irua:154356 Serial 5056
Permanent link to this record
 
 
Author Tanner, L.E.; Shapiro, S.M.; Krumhansl, J.A; Schryvers, D.; Noda, Y.; Yamada, Y.; Barsch, G.R.; Gooding, R.; Moss, S.C.
Title Firsto order phase transformation in the Ni-Al system Type A3 Journal Article
Year 1992 Publication Metallurgy and Ceramics Abbreviated Journal
Volume Issue Pages
Keywords A3 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract First-order displacive phase transformations in alloys and compounds are of high technological importance. We have studied this class of phase transformation in the high-temperature-stable Ni-Al f32(B2) phase as a function of composition, temperature, and stress using transmission electron microscopy and neutron scattering. The results show in detail the direct relationship between the unusually low energies of the transformation-related phonon modes and the development of pre-transformation microstructures (strain-embryos, etc.) via anharmonic coupling processes that ultimately lead to the nucleation and growth of the low-temperature martensitic phases. With these results, it is now possible to develop effective models for nonclassical heterogeneous nucleation of martensite transformations in bulk materials. This tills a critical gap and sets the stage for us to proceed in developing a more global understanding of condensed matter transformations including the coupling of displacive with replacive mechanisms.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited Open Access
Notes Approved no
Call Number EMAT @ emat @ Serial 5053
Permanent link to this record
 
 
Author Shah, J.; Wang, W.; Bogaerts, A.; Carreon, M.L.
Title Ammonia Synthesis by Radio Frequency Plasma Catalysis: Revealing the Underlying Mechanisms Type A1 Journal article
Year 2018 Publication ACS applied energy materials Abbreviated Journal ACS Appl. Energy Mater.
Volume 1 Issue 9 Pages 4824-4839
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nonthermal plasma is a promising alternative for ammonia synthesis at gentle conditions. Metal meshes of Fe, Cu, Pd, Ag, and Au were employed as catalysts in radio frequency plasma for ammonia synthesis. The energy yield for all these transition metal catalysts ranged between 0.12 and 0.19 g-NH3/kWh at 300 W and, thus, needs further improvement. In addition, a semimetal, pure gallium, was used for the first time as catalyst for ammonia synthesis, with energy yield of 0.22 g-NH3/kWh and with a maximum yield of ∼10% at 150 W. The emission spectra, as well as computer simulations, revealed hydrogen recombination as a primary governing parameter, which depends on the concentration or flux of H atoms in the plasma and on the catalyst surface. The simulations helped to elucidate the underlying mechanism, implicating the dominance of surface reactions and surface adsorbed species. The rate limiting step appears to be NH2 formation on the surface of the reactor wall and on the catalyst surface, which is different from classical catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458706500048 Publication Date 2018-09-24
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2574-0962 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access Not_Open_Access
Notes M.L.C. acknowledges financial support from The University of Tulsa Faculty Startup Funds and The University of Tulsa Faculty Development Summer Fellowship Grant (FDSF). A.B. acknowledges financial support from the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F91618N; EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:153804 Serial 5051
Permanent link to this record
 
 
Author Li, K.; Liu, J.-L.; Li, X.-S.; Lian, H.-Y.; Zhu, X.; Bogaerts, A.; Zhu, A.-M.
Title Novel power-to-syngas concept for plasma catalytic reforming coupled with water electrolysis Type A1 Journal article
Year 2018 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 353 Issue Pages 297-304
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We propose a novel Power to Synthesis Gas (P2SG) approach, composed of two high-efficiency and renewable electricity-driven units, i.e., plasma catalytic reforming (PCR) and water electrolysis (WE), to produce high quality syngas from CH4, CO2 and H2O. As WE technology is already commercial, we mainly focus on the PCR unit, consisting of gliding arc plasma and Ni-based catalyst, for oxidative dry reforming of methane. An energy efficiency of 78.9% and energy cost of 1.0 kWh/Nm3 at a CH4 conversion of 99% and a CO2 conversion of 79% are obtained. Considering an energy efficiency of 80% for WE, the P2SG system yields an overall energy efficiency of 79.3% and energy cost of 1.8 kWh/Nm3. High-quality syngas is produced without the need for posttreatment units, featuring the ideal stoichiometric number of 2, with concentration of 94.6 vol%, and a desired CO2 fraction of 1.9 vol% for methanol synthesis. The PCR unit has the advantage of fast response to adapting to fluctuation of renewable electricity, avoiding local hot spots in the catalyst bed and coking, in contrast to conventional catalytic processes. Moreover, pure O2 from the WE unit is directly utilized by the PCR unit for oxidative dry reforming of methane, and thus, no air separation unit, like in conventional processes, is required. This work demonstrates the viability of the P2SG approach for large-scale energy storage of renewable electricity via electricity-to-fuel conversion.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000441527900029 Publication Date 2018-07-20
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 7 Open Access OpenAccess
Notes This project is supported by the National Natural Science Foundation of China (11705019, 11475041), the Fundamental Research Funds for the Central Universities (DUT16QY49, DUT16LK16) and the Fund for Scientific Research Flanders (FWO; grant G.0383.16N). Approved Most recent IF: 6.216
Call Number PLASMANT @ plasmant @c:irua:153059 Serial 5049
Permanent link to this record
 
 
Author Bercx, M.; Partoens, B.; Lamoen, D.
Title Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 8 Pages 085413
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as

well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well

as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by

Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we

present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use

first-principles density functional theory calculations to acquire the necessary input and introduce the concept of

electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance

on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain

yield spectra that match closely to the experimental results of Hagstrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458367800010 Publication Date 2019-02-11
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 5 Open Access OpenAccess
Notes We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 3.836
Call Number EMAT @ emat @UA @ admin @ c:irua:157174 Serial 5154
Permanent link to this record
 
 
Author Müller-Caspary, K.; Grieb, T.; Müßener, J.; Gauquelin, N.; Hille, P.; Schörmann, J.; Verbeeck, J.; Van Aert, S.; Eickhoff, M.; Rosenauer, A.
Title Electrical Polarization in AlN/GaN Nanodisks Measured by Momentum-Resolved 4D Scanning Transmission Electron Microscopy Type A1 Journal article
Year 2019 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 122 Issue 10 Pages 106102
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We report the mapping of polarization-induced internal electric fields in AlN/GaN nanowire heterostructures at unit cell resolution as a key for the correlation of optical and structural phenomena in semiconductor optoelectronics. Momentum-resolved aberration-corrected scanning transmission electron microscopy is employed as a new imaging mode that simultaneously provides four-dimensional data in real and reciprocal space. We demonstrate how internal mesoscale and atomic electric fields can be separated in an experiment, which is verified by comprehensive dynamical simulations of multiple electron scattering. A mean difference of 5.3 +- 1.5 MV/cm is found for the polarization-induced electric fields in AlN and GaN, being in accordance with dedicated simulations and photoluminescence measurements in previous publications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461067700007 Publication Date 2019-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 26 Open Access OpenAccess
Notes The authors gratefully acknowledge the help of Natalie Claes for analyzing the EDX data. K. M.-C. acknowledges funding from the Initiative and Network Fund of the Helmholtz Association within the Helmholtz Young Investigator Group moreSTEM under Contract No. VHNG- 1317 at Forschungszentrum Jülich in Germany. The direct electron detector (Medipix3, Quantum Detectors) was funded by the Hercules fund from the Flemish Government. N. G. and J. V. acknowledge funding from the Geconcentreerde Onderzoekacties project Solarpaint of the University of Antwerp. T. G. and A. R. acknowledge support from the Deutsche Forschungsgemeinschaft (Germany) under Contract No. RO2057/8-3. This work also received funding from the European Research Council under the European Union’s Horizon 2020 research and innovation programme (Contract No. 770887). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0368.15N).; Helmholtz Association, VH-NG-1317 ; Forschungszentrum Jülich; Flemish Government; Universiteit Antwerpen; Deutsche Forschungsgemeinschaft, RO2057/8-3 ; H2020 European Research Council, 770887 ; Fonds Wetenschappelijk Onderzoek, G.0368.15N ; Approved Most recent IF: 8.462
Call Number UA @ lucian @UA @ admin @ c:irua:158120 Serial 5157
Permanent link to this record
 
 
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 (up) 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 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
Permanent link to this record
 
 
Author Liu, M.; Yi, Y.; Wang, L.; Guo, H.; Bogaerts, A
Title Hydrogenation of Carbon Dioxide to Value-Added Chemicals by Heterogeneous Catalysis and Plasma Catalysis Type A1 Journal article
Year 2019 Publication Catalysts Abbreviated Journal Catalysts
Volume 9 Issue 3 Pages 275
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Due to the increasing emission of carbon dioxide (CO2), greenhouse effects are becoming more and more severe, causing global climate change. The conversion and utilization of CO2 is one of the possible solutions to reduce CO2 concentrations. This can be accomplished, among other methods, by direct hydrogenation of CO2, producing value-added products. In this review, the progress of mainly the last five years in direct hydrogenation of CO2 to value-added chemicals (e.g., CO, CH4, CH3OH, DME, olefins, and higher hydrocarbons) by heterogeneous catalysis and plasma catalysis is summarized, and research priorities for CO2 hydrogenation are proposed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000465012800055 Publication Date 2019-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.082 Times cited Open Access OpenAccess
Notes Fundamental Research Funds for the Central Universities of China , DUT18JC42 32249 ; National Natural Science Foundation of China , 21503032 ; PetroChina Innovation Foundation , 2018D-5007-0501 ; Approved Most recent IF: 3.082
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:158094 Serial 5162
Permanent link to this record
 
 
Author Charalampopoulou, E.; Delville, R.; Verwerft, M.; Lambrinou, K.; Schryvers, D.
Title Transmission electron microscopy study of complex oxide scales on DIN 1.4970 steel exposed to liquid Pb-Bi eutectic Type A1 Journal article
Year 2019 Publication Corrosion science Abbreviated Journal Corrosion Science
Volume 147 Issue Pages 22-31
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The deployment of Gen-IV lead-cooled fast reactors requires a good compatibility between the selected structural/cladding steels and the inherently corrosive heavy liquid metal coolant. An effective liquid metal corrosion mitigation strategy involves the in-situ steel passivation in contact with the oxygen-containing Pb-alloy coolant. Transmission electron microscopy was used in this work to study the multi-layered oxide scales forming on an austenitic stainless steel fuel cladding exposed to oxygen-containing (CO ≈ 10−6 mass%) static liquid leadbismuth eutectic (LBE) for 1000 h between 400 and 500 °C. The oxide scale constituents were analyzed, including the intertwined phases comprising the innermost biphasic layer.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000456902100003 Publication Date 2018-10-31
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0010938X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 5 Open Access OpenAccess
Notes The authors would like to thank J. Joris for the technical support during corrosion testing and J. Lim for the manufacturing and calibration of the oxygen sensors and oxygen pumps used in this work. E. Charalampopoulou personally thanks H. Heidari, S. Pourbabak, A. Orekhov (EMAT) and N. Cautaerts (EMAT, SCK•CEN), for their valuable help with the training of the FEI Tecnai Osiris S/TEM and Jeol 3000 S/ TEM, respectively, as well as S. Van den Broeck (EMAT), J. Pakarinen (SCK•CEN) and W. Van Renterghem (SCK•CEN) for FIB sample preparation. Moreover, 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: NA
Call Number EMAT @ emat @UA @ admin @ c:irua:157541 Serial 5164
Permanent link to this record
 
 
Author Scarabelli, L.; Schumacher, M.; Jimenez de Aberasturi, D.; Merkl, J.‐P.; Henriksen‐Lacey, M.; Milagres de Oliveira, T.; Janschel, M.; Schmidtke, C.; Bals, S.; Weller, H.; Liz‐Marzán, L.M.
Title Encapsulation of Noble Metal Nanoparticles through Seeded Emulsion Polymerization as Highly Stable Plasmonic Systems Type A1 Journal article
Year 2019 Publication Advanced functional materials Abbreviated Journal Adv Funct Mater
Volume 29 Issue 29 Pages 1809071
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The implementation of plasmonic nanoparticles in vivo remains hindered by important limitations such as biocompatibility, solubility in biological fluids, and physiological stability. A general and versatile protocol is presented, based on seeded emulsion polymerization, for the controlled encapsulation of gold and silver nanoparticles. This procedure enables the encapsulation of single nanoparticles as well as nanoparticle clusters inside a protecting polymer shell. Specifically, the efficient coating of nanoparticles of both metals is demonstrated, with final dimensions ranging between 50 and 200 nm, i.e., sizes of interest for bio-applications. Such hybrid nanocomposites display extraordinary stability in high ionic strength and oxidizing environments, along with high cellular uptake, and low cytotoxicity. Overall, the prepared nanostructures are promising candidates for plasmonic applications under biologically relevant conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000467109100024 Publication Date 2019-02-11
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1616-301X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 19 Open Access OpenAccess
Notes L.S. and M.S. contributed equally to this work. This work was supported by the Spanish MINECO (Grant MAT2017-86659-R), by the German Research Foundation (DFG, Grant LA 2901/1-1) and by the European Research Council (Grant 335078 COLOURATOM to S.B). The authors acknowledge funding from the European Commission Grant (EUSMI 731019 to S.B., L.M.L.-M). L.S. acknowledges funding from the American-Italian Cancer Foundation through a Post-Doctoral Research Fellowship. D.J.d.A. thanks MINECO for a Juan de la Cierva fellowship (IJCI-2015-24264). J.P.M. was financed by Verband der Chemischen Industrie e.V. (VCI). The authors thank Dr. Artur Feld, Dr. Andreas Kornowski and Stefan Werner (Institute of Physical Chemistry, University of Hamburg) for their support. Approved Most recent IF: 12.124
Call Number EMAT @ emat @UA @ admin @ c:irua:160710 Serial 5190
Permanent link to this record
 
 
Author Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D.
Title First-principles study of CO and OH adsorption on in-doped ZnO surfaces Type A1 Journal article
Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
Volume 132 Issue Pages 172-181
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to

the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of

the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy

of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher

bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting

in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic

and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic

response upon adsorption of CO.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000472124700023 Publication Date 2019-04-25
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.059 Times cited 7 Open Access Not_Open_Access: Available from 26.04.2021
Notes FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; Approved Most recent IF: 2.059
Call Number EMAT @ emat @UA @ admin @ c:irua:159656 Serial 5170
Permanent link to this record
 
 
Author Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A.
Title How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion Type A1 Journal article
Year 2019 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 372 Issue Pages 1253-1264
Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as

equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically

investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and

packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in

a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in

combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e.,

power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing

material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the

type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no

apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials

studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23

and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide

a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order

to be able to distinguish plasma effects from true catalytic enhancement.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471670400116 Publication Date 2019-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 3 Open Access Not_Open_Access: Available from 05.05.2021
Notes European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N. Approved Most recent IF: 6.216
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159979 Serial 5171
Permanent link to this record
 
 
Author Bogaerts, A.; Yusupov, M.; Razzokov, J.; Van der Paal, J.
Title Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling Type A1 Journal article
Year 2019 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma is gaining increasing interest for cancer

treatment, but the underlying mechanisms are not yet fully

understood. Using computer simulations at the molecular

level, we try to gain better insight in how plasma-generated

reactive oxygen and nitrogen species (RONS) can

penetrate through the cell membrane. Specifically, we

compare the permeability of various (hydrophilic and

hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation,

and how it is hampered by higher concentrations of

cholesterol in the cell membrane, and we illustrate the

much higher permeability of H2O2 through aquaporin

channels. Both mechanisms may explain the selective

cytotoxic effect of plasma towards cancer cells. Finally, we

also discuss the synergistic effect of plasma-induced

oxidation and electric fields towards pore formation.

Keywords plasma medicine, cancer treatment, computer

modelling, cell membrane, reactive oxygen and nitrogen

species
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468848400004 Publication Date 2019-03-22
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited 5 Open Access Not_Open_Access: Available from 23.05.2020
Notes We acknowledge financial support from the Research Foundation–Flanders (FWO; Grant Nos. 1200216N and 11U5416N). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We are also very thankful to R. Cordeiro for the very interesting discussions. Approved Most recent IF: 1.712
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159977 Serial 5172
Permanent link to this record
 
 
Author Ramakers, M.; Heijkers, S.; Tytgat, T.; Lenaerts, S.; Bogaerts, A.
Title Combining CO2 conversion and N2 fixation in a gliding arc plasmatron Type A1 Journal article
Year 2019 Publication Journal of CO2 utilization Abbreviated Journal J Co2 Util
Volume 33 Issue Pages 121-130
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract Industry needs a flexible and efficient technology to convert CO2 into useful products, which fits in the Carbon Capture and Utilization (CCU) philosophy. Plasma technology is intensively being investigated for this purpose. A promising candidate is the gliding arc plasmatron (GAP). Waste streams of CO2 are often not pure and contain N2 as important impurity. Therefore, in this paper we provide a detailed experimental and computational study of the combined CO2 and N2 conversion in a GAP. Is it possible to take advantage of the presence of N2 in the mixture and to combine CO2 conversion with N2 fixation? Our experiments and simulations reveal that N2 actively contributes to the process of CO2 conversion, through its vibrational levels. In addition, NO and NO2 are formed, with concentrations around 7000 ppm, which is slightly too low for valorization, but by improving the reactor design it must be possible to further increase their concentrations. Other NO-based molecules, in particular the strong greenhouse gas N2O, are not formed in the GAP, which is an important result. We also compare our results with those obtained in other plasma reactors to clarify the differences in underlying plasma processes, and to demonstrate the superiority of the GAP.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000487274100013 Publication Date 2019-05-22
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.292 Times cited 3 Open Access Not_Open_Access: Available from 23.05.2021
Notes Fund for Scientific Research Flanders, G.0383.16N ; Excellence of Science program of the Fund for Scientific Research, G0F9618N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge financial support from the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N) and the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F9618N; EOS ID: 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Finally, we also want to thank Dr. Ramses Snoeckx for the very interesting discussions, and A. Fridman and A. Rabinovich for developing the GAP. Approved Most recent IF: 4.292
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159984 Serial 5173
Permanent link to this record
 
 
Author Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A.
Title Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance 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 19 Pages 12104-12116
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468368800009 Publication Date 2019-05-16
Series Editor Series Title Abbreviated Series Title
Series Volume (up) 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 Not_Open_Access: Available from 26.04.2020
Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159976 Serial 5174
Permanent link to this record
 
 
Author Montero-Sistiaga, M.L.; Pourbabak, S.; Van Humbeeck, J.; Schryvers, D.; Vanmeensel, K.
Title Microstructure and mechanical properties of Hastelloy X produced by HP-SLM (high power selective laser melting) Type A1 Journal article
Year 2019 Publication Materials & design Abbreviated Journal Mater Design
Volume 165 Issue Pages 107598
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract In order to increase the production rate during selective laser melting (SLM), a high power laser with a large beam diameter is used to build fully dense Hastelloy X parts. Compared to SLM with a low power and small diameter beam, the productivity was increased from 6 mm3/s to 16 mm3/s, i.e. 2.6 times faster. Besides the productivity benefit, the influence of the use of a high power laser on the rapid solidification microstructure and concomitant material properties is highlighted. The current paper compares the microstructure and tensile properties of Hastelloy X built with low and high power lasers. The use of a high power laser results in wider and shallower melt pools inducing an enhanced morphological and crystallographic texture along the building direction (BD). In addition, the increased heat input results in coarser sub-grains or high density dislocation walls for samples processed with a high power laser. Additionally, the influence of hot isostatic pressing (HIP) as a post-processing technique was evaluated. After HIP, the tensile fracture strain increased as compared to the strain in the as-built state and helped in obtaining competitive mechanical properties as compared to conventionally processed Hastelloy X parts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458259300020 Publication Date 2019-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 0264-1275 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.364 Times cited 15 Open Access OpenAccess
Notes This research was supported by the ENGIE Research and Technology Division. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine. S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. Approved Most recent IF: 4.364
Call Number EMAT @ emat @UA @ admin @ c:irua:157469 Serial 5176
Permanent link to this record
 
 
Author Pourbabak, S.; Montero-Sistiaga, M.L.; Schryvers, D.; Van Humbeeck, J.; Vanmeensel, K.
Title Microscopic investigation of as built and hot isostatic pressed Hastelloy X processed by Selective Laser Melting Type A1 Journal article
Year 2019 Publication Materials characterization Abbreviated Journal Mater Charact
Volume 153 Issue Pages 366-371
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Microstructural characteristics of Hastelloy X produced by Selective Laser Melting have been investigated by various microscopic techniques in the as built (AB) condition and after hot isostatic pressing (HIP). At sub-grain level the AB material consists of columnar high density dislocation cells while the HIP sample consists of columnar sub-grains with lower dislocation density that originate from the original dislocation cells, contradicting existing models. The sub-grains contain nanoscale precipitates enriched in Al, Ti, Cr and O, located at sub-grain boundaries in the AB condition and within the grains after HIP. At some grain boundaries, micrometer sized chromium carbides are detected after HIP. Micro hardness within the grains was found to decrease after HIP, which was attributed to the decrease in dislocation density due to recovery annealing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000472696900040 Publication Date 2019-05-21
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.714 Times cited 2 Open Access Not_Open_Access
Notes S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine and financial support. This work was also made possible through the AUHA13009 grant “TopSPIN for TEM nanostatistics” of the Flemish HERCULES foundation. Approved Most recent IF: 2.714
Call Number EMAT @ emat @UA @ admin @ c:irua:159974 Serial 5178
Permanent link to this record
 
 
Author Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D.
Title First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes Type A1 Journal article
Year 2019 Publication MRS advances Abbreviated Journal MRS Adv.
Volume 4 Issue 14 Pages 813-820
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000466846700004 Publication Date 2019-02-21
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2059-8521 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 3 Open Access Not_Open_Access: Available from 22.02.2020
Notes We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: NA
Call Number EMAT @ emat @UA @ admin @ c:irua:160121 Serial 5179
Permanent link to this record
 
 
Author Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A.
Title Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture Type A1 Journal article
Year 2019 Publication Oxidative medicine and cellular longevity Abbreviated Journal Oxid Med Cell Longev
Volume 2019 Issue Pages 1-11
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000492999000001 Publication Date 2019-06-17
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 1942-0900 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.593 Times cited 5 Open Access OpenAccess
Notes The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was financially supported by the Research Foundation Flanders (FWO) (grant number 1200219N). Approved Most recent IF: 4.593
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:160118 Serial 5180
Permanent link to this record
 
 
Author Razzokov, J.; Yusupov, M.; Bogaerts, A.
Title Oxidation destabilizes toxic amyloid beta peptide aggregation Type A1 Journal article
Year 2019 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 9 Issue 1 Pages 5476
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The aggregation of insoluble amyloid beta (Aβ) peptides in the brain is known to trigger the onset of neurodegenerative diseases, such as Alzheimer’s disease. In spite of the massive number of investigations, the underlying mechanisms to destabilize the Aβ aggregates are still poorly understood. Some studies indicate the importance of oxidation to destabilize the Aβ aggregates. In particular, oxidation induced by cold atmospheric plasma (CAP) has demonstrated promising results in eliminating these toxic aggregates. In this paper, we investigate the effect of oxidation on the stability of an Aβ pentamer. By means of molecular dynamics simulations and umbrella sampling, we elucidate the conformational changes of Aβ pentamer in the presence of oxidized residues, and we estimate the dissociation free energy of the terminal peptide out of the pentamer form. The calculated dissociation free energy of the terminal peptide is also found to decrease with increasing oxidation. This indicates that Aβ pentamer aggregation becomes less favorable upon oxidation. Our study contributes to a better insight in one of the potential mechanisms for inhibition of toxic Aβ peptide aggregation, which is considered to be the main culprit to Alzheimer’s disease.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000462990000018 Publication Date 2019-04-02
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 5 Open Access OpenAccess
Notes M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant 1200216N and 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Approved Most recent IF: 4.259
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159367 Serial 5182
Permanent link to this record
 
 
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 (up) Series Issue Edition
ISSN 0003-9861 ISBN Additional Links 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
Permanent link to this record
 
 
Author Asapu, R.; Claes, N.; Ciocarlan, R.-G.; Minjauw, M.; Detavernier, C.; Cool, P.; Bals, S.; Verbruggen, S.W.
Title Electron Transfer and Near-Field Mechanisms in Plasmonic Gold-Nanoparticle-Modified TiO2Photocatalytic Systems Type A1 Journal article
Year 2019 Publication ACS applied nano materials Abbreviated Journal ACS Appl. Nano Mater.
Volume 2 Issue 2 Pages 4067-4074
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)
Abstract The major mechanism responsible for plasmonic enhancement of titanium dioxide photocatalysis using gold nanoparticles is still under contention. This work introduces an experimental strategy to disentangle the significance of the charge transfer and near-field mechanisms in plasmonic photocatalysis. By controlling the thickness and conductive nature of a nanoparticle shell that acts as a spacer layer separating the plasmonic metal core from the TiO2 surface, field enhancement or charge transfer effects can be selectively repressed or evoked. Layer-by-layer and in situ polymerization methods are used to synthesize gold core–polymer shell nanoparticles with shell thickness control up to the sub-nanometer level. Detailed optical and electrical characterization supported by near-field simulation models corroborate the trends in photocatalytic activity of the different systems. This approach mainly points at an important contribution of the enhanced near field.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000477917700006 Publication Date 2019-05-31
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2574-0970 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 32 Open Access OpenAccess
Notes This work was supported by Research Foundation Flanders (FWO). P.C. and R-G.C. acknowledge financial support from FWO (Project No. G038215N). N.C. and S.B. acknowledge financial support from the European Research Council (ERC Starting Grant No. 335078-COLOURATOM). Approved Most recent IF: NA
Call Number EMAT @ emat @UA @ admin @ c:irua:160579 Serial 5184
Permanent link to this record
 
 
Author Snoeckx, R.; Van Wesenbeeck, K.; Lenaerts, S.; Cha, M.S.; Bogaerts, A.
Title Suppressing the formation of NOxand N2O in CO2/N2dielectric barrier discharge plasma by adding CH4: scavenger chemistry at work Type A1 Journal article
Year 2019 Publication Sustainable Energy & Fuels Abbreviated Journal Sustainable Energy Fuels
Volume 3 Issue 6 Pages 1388-1395
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000469258600021 Publication Date 2019-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2398-4902 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G0F9618N ; Universiteit Antwerpen; King Abdullah University of Science and Technology, BAS/1/1384-01-01 ;The research reported in this publication was supported by funding from the “Excellence of Science Program” (Fund for Scientic Research Flanders (FWO): grant no. G0F9618N; EOS ID: 30505023). The authors R. S. and M. S. C. acknowledge nancial support from King Abdullah University of Science and Technology (KAUST), under award number BAS/1/1384-01-01. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:160268 Serial 5188
Permanent link to this record
 
 
Author Torre, I.; de Castro, L.V.; Van Duppen, B.; Barcons Ruiz, D.; Peeters, F.M.; Koppens, F.H.L.; Polini, M.
Title Acoustic plasmons at the crossover between the collisionless and hydrodynamic regimes in two-dimensional electron liquids Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 14 Pages 144307
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Hydrodynamic flow in two-dimensional electron systems has so far been probed only by dc transport and scanning gate microscopy measurements. In this work we discuss theoretically signatures of the hydrodynamic regime in near-field optical microscopy. We analyze the dispersion of acoustic plasmon modes in two-dimensional electron liquids using a nonlocal conductivity that takes into account the effects of (momentumconserving) electron-electron collisions, (momentum-relaxing) electron-phonon and electron-impurity collisions, and many-body interactions beyond the celebrated random phase approximation. We derive the dispersion and, most importantly, the damping of acoustic plasmon modes and their coupling to a near-field probe, identifying key experimental signatures of the crossover between collisionless and hydrodynamic regimes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000465160000003 Publication Date 2019-04-18
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 14 Open Access
Notes ; This work has been sponsored by the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 785219 “Graphene Core2” and via the European Research Council (ERC) Grant Agreement No. 786285. B.V.D. is supported by a post-doctoral fellowship of the Flemish Science Foundation (FWO-Vl). F.H.L.K. acknowledges financial support from the Spanish Ministry of Economy and Competitiveness, through the “ Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2015-0522), support by Fundacio Cellex Barcelona, Generalitat de Catalunya through the CERCA program, and the Mineco grant Plan Nacional (FIS2016-81044-P) and the Agency for Management of University and Research Grants (AGAUR) 2017 SGR 1656. F.M.P. and L.V.d.C. were supported by the Methusalem Program of the Flemish Government. We thank Niels Hesp and Hanan Hertzig Sheinfux for useful discussions. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:159333 Serial 5193
Permanent link to this record
 
 
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 (up) Series Issue Edition
ISSN 1948-7185 ISBN Additional Links 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
Permanent link to this record
 
 
Author Saberi-Pouya, S.; Zarenia, M.; Vazifehshenas, T.; Peeters, F.M.
Title Anisotropic charge density wave in electron-hole double monolayers : applied to phosphorene Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 24 Pages 245115
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge-density-wave state is induced through the assumption of negative compressibility of electron/hole gases in a Coulomb drag configuration between the electron and hole sheets. Under equilibrium conditions, we derive analytical expressions for the density oscillation along the zigzag and armchair directions. We find that the density modulation not only depends on the sign of the compressibility but also on the anisotropy of the low-energy bands. Our results are applicable to any two-dimensional system with anisotropic parabolic bands, characterized by different effective masses. For equal effective masses, i.e., isotropic energy bands, our results agree with Hroblak et al. [Phys. Rev. B 96, 075422 (2017)]. Our numerical results are applied to phosphorene.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000452995600001 Publication Date 2018-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume (up) Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.836 Times cited Open Access
Notes ; This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government and Iran Science Elites Federation. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:156233 Serial 5195
Permanent link to this record