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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption | Type | A1 Journal Article;plasma catalysis | ||
| Year | 2021 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 54 | Issue | 39 | Pages | 394004 |
| Keywords | A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. | ||||
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| Language | Wos | 000674464100001 | Publication Date | 2021-09-30 | |
| 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 | Open Access | OpenAccess | |
Notes  |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:179830 | Serial | 6808 | ||
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| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | Lipid Oxidation: Role of Membrane Phase-Separated Domains | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Journal Of Chemical Information And Modeling | Abbreviated Journal | J Chem Inf Model |
| Volume | 61 | Issue | 6 | Pages | 2857-2868 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy. | ||||
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| Language | Wos | 000669541400034 | Publication Date | 2021-06-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.76 | Times cited | Open Access | OpenAccess | |
| Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de NÃvel Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. | Approved | Most recent IF: 3.76 | ||
| Call Number | PLASMANT @ plasmant @c:irua:179766 | Serial | 6806 | ||
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| Author | Bahnamiri, O.S.; Verheyen, C.; Snyders, R.; Bogaerts, A.; Britun, N. | ||||
| Title | Nitrogen fixation in pulsed microwave discharge studied by infrared absorption combined with modelling | Type | A1 Journal Article;nitrogen fixation | ||
| Year | 2021 | Publication | Plasma Sources Science & Technology | Abbreviated Journal | Plasma Sources Sci T |
| Volume | 30 | Issue | 6 | Pages | 065007 |
| Keywords | A1 Journal Article;nitrogen fixation; pulsed microwave discharge; FTIR spectroscopy; discharge modelling; vibrational excitation; NO yield; energy cost; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | A pulsed microwave surfaguide discharge operating at 2.45 GHz was used for the conversion of molecular nitrogen into valuable compounds in several gas mixtures: N2 :O2 , N2 :O2 :CO2 and N2 :CO2 . The ro-vibrational absorption bands of the molecular species were monitored by a Fourier transform infrared apparatus in the post-discharge region in order to evaluate the relative number density of species, specifically NO production. The effects of specific energy input, pulse frequency, gas flow fraction, gas admixture and gas flow rate were studied for better understanding and optimization of the NO production yield and the corresponding energy cost (EC). By both the experiment and modelling, a highest NO yield is obtained at N2 :O2 (1:1) gas ratio in N2 :O2 mixture. The NO yield reveals a small growth followed by saturation when pulse repetition frequency increases. The energy efficiency start decreasing after the energy input reaches about 5 eV/molec, whereas the NO yield rises steadily at the same time. The lowest EC of about 8 MJ mol−1 corresponding to the yield and the energy efficiency of about 7% and 1% are found, respectively, in an optimum discharge condition in our case. | ||||
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| Language | Wos | 000659671000001 | Publication Date | 2021-06-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.302 | Times cited | Open Access | OpenAccess | |
| Notes |
Fonds De La Recherche Scientifique—FNRS, EOS O005118F ; The research is supported by the FNRS-FWO project ‘NITROPLASM’, EOS O005118F. O Samadi also acknowledges PhD student F Manaigo for cooperation in doing the additional measurements. | Approved | Most recent IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @c:irua:179170 | Serial | 6798 | ||
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| Author | Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M. | ||||
| Title | Charge Localization and Magnetic Correlations in the Refined Structure of U3O7 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Inorganic Chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 60 | Issue | 14 | Pages | 10550-10564 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure. | ||||
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| Language | Wos | 000675430900049 | Publication Date | 2021-07-19 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited | Open Access | OpenAccess | |
| Notes |
Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD – Spent Fuel CORrosion MODeling). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part 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. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006. | Approved | Most recent IF: 4.857 | ||
| Call Number | EMAT @ emat @c:irua:179907 | Serial | 6801 | ||
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| Author | van ‘t Veer, K.; van Alphen, S.; Remy, A.; Gorbanev, Y.; De Geyter, N.; Snyders, R.; Reniers, F.; Bogaerts, A. | ||||
| Title | Spatially and temporally non-uniform plasmas: microdischarges from the perspective of molecules in a packed bed plasma reactor | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 54 | Issue | 17 | Pages | 174002 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Dielectric barrier discharges (DBDs) typically operate in the filamentary regime and thus exhibit great spatial and temporal non-uniformity. In order to optimize DBDs for various applications, such as in plasma catalysis, more fundamental insight is needed. Here, we consider how the millions of microdischarges, characteristic for a DBD, influence individual gas molecules. We use a Monte Carlo approach to determine the number of microdischarges to which a single molecule would be exposed, by means of particle tracing simulations through a full-scale packed bed DBD reactor, as well as an empty DBD reactor. We find that the fraction of microdischarges to which the molecules are exposed can be approximated as the microdischarge volume over the entire reactor gas volume. The use of this concept provides good agreement between a plasma-catalytic kinetics model and experiments for plasma-catalytic NH3 synthesis. We also show that the concept of the fraction of microdischarges indicates the efficiency by which the plasma power is transferred to the gas molecules. This generalised concept is also applicable for other spatially and temporally non-uniform plasmas. | ||||
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| Language | Wos | 000618776000001 | Publication Date | 2021-04-29 | |
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| 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 | Open Access | OpenAccess | |
| Notes |
Excellence of Science FWO-FNRS project, FWO grant ID GoF9618n ; Flemish Government, project P2C (HBC.2019.0108) ; H2020 European Research Council, grant agreement No 810182 – SCOPE ERC Synergy pr ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No 810182—SCOPE ERC Synergy project) and by the Flemish Government through the Moonshot cSBO project P2C (HBC. 2019.0108). 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. The authors would also like to thank Hamid Ahmadi Eshtehardi for discussions on the plasma-kinetic DBD model and Yannick Engelmann for discussions on the surface kinetics model. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:175878 | Serial | 6674 | ||
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| Author | Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E. | ||||
| Title | The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemical Communications | Abbreviated Journal | Chem Commun |
| Volume | 57 | Issue | 15 | Pages | 1903-1906 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum. | ||||
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| Language | Wos | 000620719300011 | Publication Date | 2021-01-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-7345 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.319 | Times cited | 5 | Open Access | OpenAccess |
| Notes |
European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma; | Approved | Most recent IF: 6.319 | ||
| Call Number | EMAT @ emat @c:irua:176542 | Serial | 6702 | ||
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| Author | Koo, J.; Dahl, A.B.; Bærentzen, J.A.; Chen, Q.; Bals, S.; Dahl, V.A. | ||||
| Title | Shape from projections via differentiable forward projector for computed tomography | Type | A1 Journal article | ||
| Year | 2021 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 224 | Issue | Pages | 113239 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In computed tomography, the reconstruction is typically obtained on a voxel grid. In this work, however, we propose a mesh-based reconstruction method. For tomographic problems, 3D meshes have mostly been studied to simulate data acquisition, but not for reconstruction, for which a 3D mesh means the inverse process of estimating shapes from projections. In this paper, we propose a differentiable forward model for 3D meshes that bridge the gap between the forward model for 3D surfaces and optimization. We view the forward projection as a rendering process, and make it differentiable by extending recent work in differentiable rendering. We use the proposed forward model to reconstruct 3D shapes directly from projections. Experimental results for single-object problems show that the proposed method outperforms traditional voxel-based methods on noisy simulated data. We also apply the proposed method on electron tomography images of nanoparticles to demonstrate the applicability of the method on real data. | ||||
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| Language | Wos | 000744576800008 | Publication Date | 2021-03-11 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.843 | Times cited | 3 | Open Access | OpenAccess |
| Notes |
EU Horizon 2020 MSCA Innovative Training Network MUMMERING Grant Number 765604. | Approved | Most recent IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:183267 | Serial | 6825 | ||
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| Author | Fatermans, J.; de Backer, A.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Atom column detection | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 177-214 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | By combining statistical parameter estimation and model-order selection using a Bayesian framework, the maximum a posteriori (MAP) probability rule is proposed in this chapter as an objective and quantitative method to detect atom columns from high-resolution scanning transmission electron microscopy (HRSTEM) images. The validity and usefulness of this approach is demonstrated to both simulated and experimental annular dark-field (ADF) STEM images, but also to simultaneously acquired annular bright-field (ABF) and ADF STEM image data. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177531 | Serial | 6775 | ||
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| Author | de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Atom counting | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 91-144 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | In this chapter, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high-resolution annular dark-field (ADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. We show that this method can be applied to nanocrystals of arbitrary shape, size, and atom type. The validity of the atom-counting results is confirmed by means of detailed image simulations and it is shown that the high sensitivity of our method enables us to count atoms with single atom sensitivity. | ||||
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| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177529 | Serial | 6776 | ||
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| Author | de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Efficient fitting algorithm | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 73-90 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT) | ||||
| Abstract | An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic-resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighboring columns, enabling the analysis of a large field of view. To provide end-users with this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. In this chapter, this efficient algorithm is applied to three different nanostructures for which the analysis of a large field of view is required. | ||||
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| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177528 | Serial | 6778 | ||
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| Author | de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | General conclusions and future perspectives | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 243-253 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | This chapter provides an overview of statistical and quantitative methodologies that have pushed (scanning) transmission electron microscopy ((S)TEM) toward accurate and precise measurements of unknown structure parameters for understanding the relation between the structure of a material and its properties. Hereby, statistical parameter estimation theory has extensively been used which enabled not only measuring atomic column positions, but also quantifying the number of atoms, and detecting atomic columns as accurately and precisely as possible from experimental images. As a general conclusion, it can be stated that advanced statistical techniques are ideal tools to perform quantitative electron microscopy at the atomic scale. In the future, statistical methods will continue to be developed and novel quantification procedures will open up new possibilities for studying material structures at the atomic scale. | ||||
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| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177533 | Serial | 6781 | ||
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| Author | Fatermans, J.; de Backer, A.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Image-quality evaluation and model selection with maximum a posteriori probability | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 215-242 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | The maximum a posteriori (MAP) probability rule for atom column detection can also be used as a tool to evaluate the relation between scanning transmission electron microscopy (STEM) image quality and atom detectability. In this chapter, a new image-quality measure is proposed that correlates well with atom detectability, namely the integrated contrast-to-noise ratio (ICNR). Furthermore, the working principle of the MAP probability rule is described in detail showing a close relation to the principles of model-selection methods. | ||||
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| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177532 | Serial | 6782 | ||
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| Author | de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Introduction | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 1-28 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177525 | Serial | 6784 | ||
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| Author | de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Optimal experiment design for nanoparticle atom counting from ADF STEM images | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 145-175 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | In this chapter, the principles of detection theory are used to quantify the probability of error for atom counting from high-resolution scanning transmission electron microscopy (HRSTEM) images. Binary and multiple hypothesis testing have been investigated in order to determine the limits to the precision with which the number of atoms in a projected atomic column can be estimated. The probability of error has been calculated when using STEM images, scattering cross-sections or peak intensities as a criterion to count atoms. Based on this analysis, we conclude that scattering cross-sections perform almost equally well as images and perform better than peak intensities. Furthermore, the optimal STEM detector design can be derived for atom counting using the expression of the probability of error. We show that for very thin objects the low-angle annular dark-field (LAADF) regime is optimal and that for thicker objects the optimal inner detector angle increases. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177530 | Serial | 6785 | ||
| Permanent link to this record | |||||
| Author | de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S. | ||||
| Title | Statistical parameter estimation theory : principles and simulation studies | Type | H2 Book chapter | ||
| Year | 2021 | Publication | Advances in imaging and electron physics T2 – Advances in imaging and electron physics | Abbreviated Journal | |
| Volume | Issue | Pages | 29-72 | ||
| Keywords | H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | In this chapter, the principles of statistical parameter estimation theory for a quantitative analysis of atomic-resolution electron microscopy images are introduced. Within this framework, electron microscopy images are described by a parametric statistical model. Here, parametric models are introduced for different types of electron microscopy images: reconstructed exit waves, annular dark-field (ADF) scanning transmission electron microscopy (STEM) images, and simultaneously acquired ADF and annular bright-field (ABF) STEM images. Furthermore, the Cramér-Rao lower bound (CRLB) is introduced, i.e. a theoretical lower bound on the variance of any unbiased estimator. This CRLB is used to quantify the precision of the structure parameters of interest, such as the atomic column positions and the integrated atomic column intensities. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-03-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 217 | Series Issue | Edition | ||
| ISSN | ISBN | 978-0-12-824607-8; 1076-5670 | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes |
ERC Consolidator project funded by the European Union grant #770887 Picometrics | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:177527 | Serial | 6788 | ||
| Permanent link to this record | |||||
| Author | Dey, A.; Ye, J.; De, A.; Debroye, E.; Ha, S.K.; Bladt, E.; Kshirsagar, A.S.; Wang, Z.; Yin, J.; Wang, Y.; Quan, L.N.; Yan, F.; Gao, M.; Li, X.; Shamsi, J.; Debnath, T.; Cao, M.; Scheel, M.A.; Kumar, S.; Steele, J.A.; Gerhard, M.; Chouhan, L.; Xu, K.; Wu, X.-gang; Li, Y.; Zhang, Y.; Dutta, A.; Han, C.; Vincon, I.; Rogach, A.L.; Nag, A.; Samanta, A.; Korgel, B.A.; Shih, C.-J.; Gamelin, D.R.; Son, D.H.; Zeng, H.; Zhong, H.; Sun, H.; Demir, H.V.; Scheblykin, I.G.; Mora-Sero, I.; Stolarczyk, J.K.; Zhang, J.Z.; Feldmann, J.; Hofkens, J.; Luther, J.M.; Perez-Prieto, J.; Li, L.; Manna, L.; Bodnarchuk, M., I; Kovalenko, M., V; Roeffaers, M.B.J.; Pradhan, N.; Mohammed, O.F.; Bakr, O.M.; Yang, P.; Muller-Buschbaum, P.; Kamat, P., V; Bao, Q.; Zhang, Q.; Krahne, R.; Galian, R.E.; Stranks, S.D.; Bals, S.; Biju, V.; Tisdale, W.A.; Yan, Y.; Hoye, R.L.Z.; Polavarapu, L. | ||||
| Title | State of the art and prospects for Halide Perovskite Nanocrystals | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Nano | Abbreviated Journal | Acs Nano |
| Volume | 15 | Issue | 7 | Pages | 10775-10981 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Metal-halide perovskites have rapidly emerged as one of the most promising materials of the 21st century, with many exciting properties and great potential for a broad range of applications, from photovoltaics to optoelectronics and photocatalysis. The ease with which metal-halide perovskites can be synthesized in the form of brightly luminescent colloidal nanocrystals, as well as their tunable and intriguing optical and electronic properties, has attracted researchers from different disciplines of science and technology. In the last few years, there has been a significant progress in the shape-controlled synthesis of perovskite nanocrystals and understanding of their properties and applications. In this comprehensive review, researchers having expertise in different fields (chemistry, physics, and device engineering) of metal-halide perovskite nanocrystals have joined together to provide a state of the art overview and future prospects of metal-halide perovskite nanocrystal research. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000679406500006 | Publication Date | 2021-06-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.942 | Times cited | 538 | Open Access | OpenAccess |
| Notes |
E.D. and J.H. acknowledge financial support from the Research FoundationFlanders (FWO Grant Nos. S002019N, G.0B39.15, G.0B49.15, G.0962.13, G098319N, and ZW15_09-GOH6316), the Research Foundation Flanders postdoctoral fellowships to J.A.S. and E.D. (FWO Grant Nos. 12Y7218N and 12O3719N, respectively), | Approved | Most recent IF: 13.942 | ||
| Call Number | UA @ admin @ c:irua:180553 | Serial | 6846 | ||
| Permanent link to this record | |||||
| Author | Shaw, P.; Kumar, N.; Mumtaz, S.; Lim, J.S.; Jang, J.H.; Kim, D.; Sahu, B.D.; Bogaerts, A.; Choi, E.H. | ||||
| Title | Evaluation of non-thermal effect of microwave radiation and its mode of action in bacterial cell inactivation | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Scientific Reports | Abbreviated Journal | Sci Rep-Uk |
| Volume | 11 | Issue | 1 | Pages | 14003 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | A growing body of literature has recognized the non-thermal effect of pulsed microwave radiation (PMR) on bacterial systems. However, its mode of action in deactivating bacteria has not yet been extensively investigated. Nevertheless, it is highly important to advance the applications of PMR from simple to complex biological systems. In this study, we first optimized the conditions of the PMR device and we assessed the results by simulations, using ANSYS HFSS (High Frequency Structure Simulator) and a 3D particle-in-cell code for the electron behavior, to provide a better overview of the bacterial cell exposure to microwave radiation. To determine the sensitivity of PMR,<italic>Escherichia coli</italic> and<italic>Staphylococcus aureus</italic>cultures were exposed to PMR (pulse duration: 60 ns, peak frequency: 3.5 GHz) with power density of 17 kW/cm<sup>2</sup>at the free space of sample position, which would induce electric field of 8.0 kV/cm inside the PBS solution of falcon tube in this experiment at 25 °C. At various discharges (D) of microwaves, the colony forming unit curves were analyzed. The highest ratios of viable count reductions were observed when the doses were increased from 20D to 80D, which resulted in an approximate 6 log reduction in <italic>E. coli</italic>and 4 log reduction in<italic>S. aureus.</italic>Moreover, scanning electron microscopy also revealed surface damage in both bacterial strains after PMR exposure. The bacterial inactivation was attributed to the deactivation of oxidation-regulating genes and DNA damage. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000674547300011 | Publication Date | 2021-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.259 | Times cited | Open Access | OpenAccess | |
| Notes |
Department of Biotechnology, Ministry of Science and Technology, India, D.O.NO.BT/HRD/35/02/2006 ; National Research Foundation of Korea, NRF-2016K1A4A3914113 ; This research was supported by the National Research Foundation (NRF) of Korea, funded by the Korean government (MSIT) under the Grant Number NRF-2016K1A4A3914113, and in part by Kwangwoon University, Seoul, Korea, 2021. We also gratefully acknowledge the financial support obtained from Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship, India, Grant Number D.O.NO.BT/HRD/35/02/2006. | Approved | Most recent IF: 4.259 | ||
| Call Number | PLASMANT @ plasmant @c:irua:179844 | Serial | 6800 | ||
| Permanent link to this record | |||||
| Author | Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. | ||||
| Title | Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers | Type | A1 Journal article | ||
| Year | 2021 | Publication | npj 2D Materials and Applications | Abbreviated Journal | npj 2D Mater Appl |
| Volume | 5 | Issue | 1 | Pages | 17 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000613258900001 | Publication Date | 2021-01-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2397-7132 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes |
Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:175871 | Serial | 6671 | ||
| Permanent link to this record | |||||
| Author | Zhang, Q.‐Z.; Zhang, L.; Yang, D.‐Z.; Schulze, J.; Wang, Y.‐N.; Bogaerts, A. | ||||
| Title | Positive and negative streamer propagation in volume dielectric barrier discharges with planar and porous electrodes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Plasma Processes And Polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 18 | Issue | 4 | Pages | 2000234 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The spatiotemporal dynamics of volume and surface positive and negative streamers in a pintoplate volume dielectric barrier discharge is investigated in this study. The discharge characteristics are found to be completely different for positive and negative streamers. First, the spatial propagation of a positive streamer is found to rely on electron avalanches caused by photo-electrons in front of the streamer head, whereas this is not the case for negative streamers. Second, our simulations reveal an interesting phenomenon of floating positive surface discharges, which develop when a positive streamer reaches a dielectric wall and which explain the experimentally observed branching characteristics. Third, we report for the first time, the interactions between a positive streamer and dielectric pores, in which both the pore diameter and depth affect the evolution of a positive streamer. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000617876700001 | Publication Date | 2021-02-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | Open Access | OpenAccess | |
| Notes |
Dalian University of Technology, DUT19RC(3)045 ; National Natural Science Foundation of China, 12020101005 ; Deutsche Forschungsgemeinschaft, SFB 1316 project A5 ; Universiteit Antwerpen, TOP‐BOF ; The authors acknowledge financial support from the TOP-BOF project of the University of Antwerp. This study was carried out in part 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 University of Antwerp. Funding by the German Research Foundation (DFG) in the frame of the Collaborative Research Center SFB 1316, project A5, National Natural Science Foundation of China (No. 12020101005), and the Scientific Research Foundation from Dalian University of Technology (DUT19RC(3)045) is also acknowledged. | Approved | Most recent IF: 2.846 | ||
| Call Number | PLASMANT @ plasmant @c:irua:176565 | Serial | 6744 | ||
| Permanent link to this record | |||||
| Author | Choukroun, D.; Pacquets, L.; Li, C.; Hoekx, S.; Arnouts, S.; Baert, K.; Hauffman, T.; Bals, S.; Breugelmans, T. | ||||
| Title | Mapping composition–selectivity relationships of supported sub-10 nm Cu–Ag nanocrystals for high-rate CO₂ electroreduction | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Nano | Abbreviated Journal | Acs Nano |
| Volume | 15 | Issue | 9 | Pages | 14858-14872 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
| Abstract | Colloidal Cu–Ag nanocrystals measuring less than 10 nm across are promising candidates for integration in hybrid CO2 reduction reaction (CO2RR) interfaces, especially in the context of tandem catalysis and selective multicarbon (C2–C3) product formation. In this work, we vary the synthetic-ligand/copper molar ratio from 0.1 to 1.0 and the silver/copper atomic ratio from 0 to 0.7 and study the variations in the nanocrystals’ size distribution, morphology and reactivity at rates of ≥100 mA cm–2 in a gas-fed recycle electrolyzer operating under neutral to mildly basic conditions (0.1–1.0 M KHCO3). High-resolution electron microscopy and spectroscopy are used in order to characterize the morphology of sub-10 nm Cu–Ag nanodimers and core–shells and to elucidate trends in Ag coverage and surface composition. It is shown that Cu–Ag nanocrystals can be densely dispersed onto a carbon black support without the need for immediate ligand removal or binder addition, which considerably facilitates their application. Although CO2RR product distribution remains an intricate function of time, (kinetic) overpotential and processing conditions, we nevertheless conclude that the ratio of oxygenates to hydrocarbons (which depends primarily on the initial dispersion of the nanocrystals and their composition) rises 3-fold at moderate Ag atom % relative to Cu NCs-based electrodes. Finally, the merits of this particular Cu–Ag/C system and the recycling reactor employed are utilized to obtain maximum C2–C3 partial current densities of 92–140 mA cm–2 at −1.15 VRHE and liquid product concentrations in excess of 0.05 wt % in 1 M KHCO3 after short electrolysis periods. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000703553600082 | Publication Date | 2021-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.942 | Times cited | 25 | Open Access | OpenAccess |
| Notes |
D.C. acknowledges Thomas Kenis for configuring the analytical instrumentation (HPLC/GC-FID/ICP-MS), Hannelore Andries for assistance with ICP-MS measurements, and Dr. Saeid Pourbabak and Dr. Tine Derez for assistance with Cu sputtering. L.P. was supported by Research Foundation of Flanders (FWO 1S56920N). S.B. acknowledges financial support from ERC Consolidator grant number 815128 REALNANO. S.B. and T.B. acknowledge financial support from the university research fund (BOF-GOA-PS ID no. 33928).; sygmaSB | Approved | Most recent IF: 13.942 | ||
| Call Number | UA @ admin @ c:irua:180305 | Serial | 6844 | ||
| Permanent link to this record | |||||
| Author | Arenas-Vivo, A.; Rojas, S.; Ocaña, I.; Torres, A.; Liras, M.; Salles, F.; Arenas-Esteban, D.; Bals, S.; Ávila, D.; Horcajada, P. | ||||
| Title | Ultrafast reproducible synthesis of a Ag-nanocluster@MOF composite and its superior visible-photocatalytic activity in batch and in continuous flow | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Materials Chemistry A | Abbreviated Journal | J Mater Chem A |
| Volume | 9 | Issue | 28 | Pages | 15704-15713 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The (photo)catalytic properties of metal–organic frameworks (MOFs) can be enhanced by post-synthetic inclusion of metallic species in their porosity. Due to their extraordinarily high surface area and well defined porous structure, MOFs can be used for the stabilization of metal nanoparticles with adjustable size within their porosity. Originally, we present here an optimized ultrafast photoreduction protocol for the<italic>in situ</italic>synthesis of tiny and monodisperse silver nanoclusters (AgNCs) homogeneously supported on a photoactive porous titanium carboxylate MIL-125-NH<sub>2</sub>MOF. The strong metal–framework interaction between –NH<sub>2</sub>and Ag atoms influences the AgNC growth, leading to the surfactant-free efficient catalyst AgNC@MIL-125-NH<sub>2</sub>with improved visible light absorption. The potential use of AgNC@MIL-125-NH<sub>2</sub>was further tested in challenging applications: (i) the photodegradation of the emerging organic contaminants (EOCs) methylene blue (MB-dye) and sulfamethazine (SMT-antibiotic) in water treatment, and (ii) the catalytic hydrogenation of<italic>p</italic>-nitroaniline (4-NA) to<italic>p</italic>-phenylenediamine (PPD) with industrial interest. It is noteworthy that compared with the pristine MIL-125-NH<sub>2</sub>, the composite presents an improved catalytic activity and stability, being able to photodegrade 92% of MB in 60 min and 96% of SMT in 30 min, and transform 100% of 4-NA to PPD in 30 min. Aside from these very good results, this study describes for the first time the use of a MOF in a visible light continuous flow reactor for wastewater treatment. With only 10 mg of AgNC@MIL-125-NH<sub>2</sub>, high SMT removal efficiency over 70% is maintained after >2 h under water flow conditions found in real wastewater treatment plants, signaling a future real application of MOFs in water remediation. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000671839200001 | Publication Date | 2021-06-21 | |
| 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 | 18 | Open Access | OpenAccess |
| Notes |
Comunidad de Madrid, CAM PEJD-2016/IND-2828 Talento Modality 2, 2017-T2/IND-5149 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, Raphuel project (ENE2016-79608-C2-1-R) Retos Project MAT2017-84385-R ; Ministerio de Ciencia e Innovación, Juan de la Cierva Incorporación Fellowship (grant agreement no. IJC2019-038894-I) MOFSEIDON project (PID2019-104228RB-I00) Ramón y Cajal, Grant Agreements 2014-15039 and 2015-18677 ; Fundación BBVA, IN[17]CBBQUI_0197 ; H2020 European Research Council, ERC Consolidator Grant REALNANO 815128 Grant Agreement no. 731019 (EUSMI) ; sygmaSB; | Approved | Most recent IF: 8.867 | ||
| Call Number | EMAT @ emat @c:irua:179791 | Serial | 6802 | ||
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| Author | Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C. | ||||
| Title | Effect of chemical modification on electronic transport properties of carbyne | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Computational Electronics | Abbreviated Journal | J Comput Electron |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000617664900001 | Publication Date | 2021-02-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1569-8025 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.526 | Times cited | Open Access | OpenAccess | |
| Notes |
Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted 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 University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. | Approved | Most recent IF: 1.526 | ||
| Call Number | PLASMANT @ plasmant @c:irua:176169 | Serial | 6708 | ||
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| Author | Gorbanev, Y.; Engelmann, Y.; van’t Veer, K.; Vlasov, E.; Ndayirinde, C.; Yi, Y.; Bals, S.; Bogaerts, A. | ||||
| Title | Al2O3-Supported Transition Metals for Plasma-Catalytic NH3 Synthesis in a DBD Plasma: Metal Activity and Insights into Mechanisms | Type | A1 Journal article | ||
| Year | 2021 | Publication | Catalysts | Abbreviated Journal | Catalysts |
| Volume | 11 | Issue | 10 | Pages | 1230 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | N2 fixation into NH3 is one of the main processes in the chemical industry. Plasma catalysis is among the environmentally friendly alternatives to the industrial energy-intensive Haber-Bosch process. However, many questions remain open, such as the applicability of the conventional catalytic knowledge to plasma. In this work, we studied the performance of Al2O3-supported Fe, Ru, Co and Cu catalysts in plasma-catalytic NH3 synthesis in a DBD reactor. We investigated the effects of different active metals, and different ratios of the feed gas components, on the concentration and production rate of NH3, and the energy consumption of the plasma system. The results show that the trend of the metal activity (common for thermal catalysis) does not appear in the case of plasma catalysis: here, all metals exhibited similar performance. These findings are in good agreement with our recently published microkinetic model. This highlights the virtual independence of NH3 production on the metal catalyst material, thus validating the model and indicating the potential contribution of radical adsorption and Eley-Rideal reactions to the plasma-catalytic mechanism of NH3 synthesis. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000715656300001 | Publication Date | 2021-10-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.082 | Times cited | 19 | Open Access | OpenAccess |
| Notes |
Catalisti, Moonshot P2C ; Research Foundation – Flanders, GoF9618n ; European Research Council, 810182 SCOPE 815128 REALNANO ; sygmaSB | Approved | Most recent IF: 3.082 | ||
| Call Number | EMAT @ emat @c:irua:183279 | Serial | 6815 | ||
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| Author | Xia, C.; Pedrazo-Tardajos, A.; Wang, D.; Meeldijk, J.D.; Gerritsen, H.C.; Bals, S.; de Donega, C.M. | ||||
| Title | Seeded growth combined with cation exchange for the synthesis of anisotropic Cu2-xS/ZnS, Cu2-xS, and CuInS2 nanorods | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemistry of materials | Abbreviated Journal | |
| Volume | 33 | Issue | 1 | Pages | 102-116 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Colloidal copper(I) sulfide (Cu2-xS) nanocrystals (NCs) have attracted much attention for a wide range of applications because of their unique optoelectronic properties, driving scientists to explore the potential of using Cu2-xS NCs as seeds in the synthesis of heteronanocrystals to achieve new multifunctional materials. Herein, we developed a multistep synthesis strategy toward Cu2-xS/ZnS heteronanorods. The Janus-type Cu2-xS/ZnS heteronanorods are obtained by the injection of hexagonal high-chalcocite Cu2-xS seed NCs in a hot zinc oleate solution in the presence of suitable surfactants, 20 s after the injection of sulfur precursors. The Cu2-xS seed NCs undergo rapid aggregation and coalescence in the first few seconds after the injection, forming larger NCs that act as the effective seeds for heteronucleation and growth of ZnS. The ZnS heteronucleation occurs on a single (100) facet of the Cu2-xS seed NCs and is followed by fast anisotropic growth along a direction that is perpendicular to the c-axis, thus leading to Cu2-xS/ZnS Janus-type heteronanorods with a sharp heterointerface. Interestingly, the high-chalcocite crystal structure of the injected Cu2-xS seed NCs is preserved in the Cu2-xS segments of the heteronanorods because of the highthermodynamic stability of this Cu2-xS phase. The Cu2-xS/ZnS heteronanorods are subsequently converted into single-component Cu2-xS and CuInS2 nanorods by postsynthetic topotactic cation exchange. This work expands the possibilities for the rational synthesis of colloidal multicomponent heteronanorods by allowing the design principles of postsynthetic heteroepitaxial seeded growth and nanoscale cation exchange to be combined, yielding access to a plethora of multicomponent heteronanorods with diameters in the quantum confinement regime. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000610984700009 | Publication Date | 2020-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
| Impact Factor | Times cited | 10 | Open Access | OpenAccess | |
| Notes |
C.X. acknowledges China Scholarship Council (CSC) for the financial support (grant number 201406330055). C.d.M.D. acknowledges funding from the European Commission for access to the EMAT facilities (grant number EUSMI E180900184). D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). S.B. acknowledges support by means of the ERC Consolidator grant no. 815128 REALNANO. The authors thank Donglong Fu for XRD measurements.; sygma | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:176587 | Serial | 6732 | ||
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| Author | Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. | ||||
| Title | Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions | Type | A1 Journal Article;Plasma catalysis | ||
| Year | 2021 | Publication | Acs Sustainable Chemistry & Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 9 | Issue | 39 | Pages | 13151-13163 |
| Keywords | A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000705367800004 | Publication Date | 2021-10-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.951 | Times cited | Open Access | OpenAccess | |
| Notes |
Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were 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), 13162 | Approved | Most recent IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:182482 | Serial | 6811 | ||
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| Author | Biswas, A.N.; Winter, L.R.; Loenders, B.; Xie, Z.; Bogaerts, A.; Chen, J.G. | ||||
| Title | Oxygenate Production from Plasma-Activated Reaction of CO2and Ethane | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Energy Letters | Abbreviated Journal | Acs Energy Lett |
| Volume | Issue | Pages | 236-241 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Upgrading ethane with CO2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Nonthermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C1−C5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO2 under mild conditions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000732435700001 | Publication Date | 2021-12-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2380-8195 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes |
Basic Energy Sciences, DE-SC0012704 ; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; National Science Foundation, DGE 16-44869 ; This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Catalysis Science Program (grant no. DE-SC0012704). L.R.W. acknowledges the U.S. National Science Foundation Graduate Research Fellowship Program grant number DGE 16-44869. B.L. and A.B. acknowledge support from the FWO-SBO project PLASMA240 | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:184812 | Serial | 6897 | ||
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| Author | Vanraes, P.; Parayil Venugopalan, S.; Bogaerts, A. | ||||
| Title | Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2etching by fluorocarbon-based plasmas | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Applied Physics Reviews | Abbreviated Journal | Appl Phys Rev |
| Volume | 8 | Issue | 4 | Pages | 041305 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The physics and chemistry of plasma–surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication, plasma deposition, surface functionalization, nanomaterial synthesis, fusion reactors, and some astrophysical and meteorological phenomena. Due to their complex nature, each of these processes is generally investigated in separate subdomains, which are considered to have their own theoretical, modeling, and experimental challenges. In this review, however, we want to emphasize the overarching nature of plasma–surface interaction physics and chemistry, by focusing on the general strategy for its computational simulation. In the first half of the review, we provide a menu card with standard and less standardized computational methods to be used for the multiscale modeling of the underlying processes. In the second half, we illustrate the benefits and potential of the multiscale modeling strategy with a case study of Si and SiO2 etching by fluorocarbon plasmas and identify the gaps in knowledge still present on this intensely investigated plasma–material combination, both on a qualitative and quantitative level. Remarkably, the dominant etching mechanisms remain the least understood. The resulting new insights are of general relevance, for all plasmas and materials, including their various applications. We therefore hope to motivate computational and experimental scientists and engineers to collaborate more intensely on filling the existing gaps in knowledge. In this way, we expect that research will overcome a bottleneck stage in the development and optimization of multiscale models, and thus the fundamental understanding of plasma–surface interaction. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000754799700001 | Publication Date | 2021-10-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1931-9401 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.667 | Times cited | Open Access | OpenAccess | |
| Notes |
Asml; P. Vanraes acknowledges funding by ASML for the project “Computational simulation of plasma etching of trench structures.” P. Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code, and Karel Venken for his technical help with the server maintenance and use. P. Vanraes and A. Bogaerts want to express their gratitude to Mark J. Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes and for the interesting exchange of views. S. P. Venugopalan wishes to thank Sander Wuister, Coen Verschuren, Michael Kubis, Mohammad Kamali, | Approved | Most recent IF: 13.667 | ||
| Call Number | PLASMANT @ plasmant @c:irua:183287 | Serial | 6814 | ||
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| Author | Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D. | ||||
| Title | Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | Issue | Pages | jacs.1c05357 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The differentiation between missing linker defects and missing cluster defects in MOFs is difficult, thereby limiting the ability to correlate materials properties to a specific type of defects. Herein, we present a novel and easy synthesis strategy for the creation of solely “missing cluster defects” by preparing mixed-metal (Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn nodes. The resulting material has the reo UiO-66 structure, typical for well-defined missing cluster defects. The missing clusters are thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM at a low dose (1.5 pA), and XANES/EXAFS analysis. We show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster UiO-66 in CO2 sorption and heterogeneous catalysis. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000730569500001 | Publication Date | 2021-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 29 | Open Access | OpenAccess |
| Notes |
Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB | Approved | Most recent IF: 13.858 | ||
| Call Number | EMAT @ emat @c:irua:183951 | Serial | 6833 | ||
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| Author | Mushtaq, A.; Pradhan, B.; Kushavah, D.; Zhang, Y.; Wolf, M.; Schrenker, N.; Fron, E.; Bals, S.; Hofkens, J.; Debroye, E.; Pal, S.K. | ||||
| Title | Third-Order Nonlinear Optical Properties and Saturation of Two-Photon Absorption in Lead-Free Double Perovskite Nanocrystals under Femtosecond Excitation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Photonics | Abbreviated Journal | Acs Photonics |
| Volume | 8 | Issue | 11 | Pages | 3365-3374 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Lead halide perovskites have been widely explored in the field of photovoltaics, light-emitting diodes, and lasers due to their outstanding linear and nonlinear optical (NLO) properties. But, the presence of lead toxicity and low chemical stability remain serious concerns. Lead-free double perovskite with excellent optical properties and chemical stability could be an alternative. However, proper examination of the NLO properties of such a material is crucial to identify their utility for future nonlinear device applications. Herein, we have made use of femtosecond (fs) Z-scan technique to explore the NLO properties of Cs2AgIn0.9Bi0.1Cl6 nanocrystals (NCs). Our measurements suggest that under nonresonant fs excitation, perovskite NCs exhibit strong twophoton absorption (TPA). The observed saturation of TPA at high light intensities has been explained by a customized model. Furthermore, we have demonstrated a change in the nonlinear refractive index of the NCs under varying input intensities. The strong TPA absorption of lead-free double perovskite NCs could be used for Kerr nonlinearity-based nonlinear applications such as optical shutters for picosecond lasers. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000757024100028 | Publication Date | 2021-11-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2330-4022 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.756 | Times cited | 25 | Open Access | OpenAccess |
| Notes |
A.M. is thankful to IIT Mandi for his fellowship and Advanced Materials Research Centre for the experimental facilities. A.M. is also thankful to Torbjörn Pascher (Pascher Instrument) for writing the Z-scan data acquisition program. J.H. acknowledges financial support from the Research Foundation-Flanders (FWO, Grant No. G983.19N, G0A5817N, and G0H6316N) and the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04). B.P. acknowledges postdoctoral fellowship from the Research Foundation- Flanders (FWO Grant No. 1275521N). D.K. acknowledges the financial support from Science and Engineering Research Board (Grant No. PDF/2018/003146), India. N.J.S. acknowledges financial support from the Research Foundation- Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). | Approved | Most recent IF: 6.756 | ||
| Call Number | EMAT @ emat @c:irua:184249 | Serial | 6832 | ||
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| Author | Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A. | ||||
| Title | Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 46 | Pages | 25816-25824 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1). | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000731170500008 | Publication Date | 0000-00-00 | |
| 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 | Open Access | Not_Open_Access | |
| Notes |
A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:184866 | Serial | 7066 | ||
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