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| Author | Bellizotti Souza, J.C.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. | ||||
| Title | Spontaneous skyrmion conformal lattice and transverse motion during dc and ac compression | Type | A1 Journal article | ||
| Year | 2023 | Publication | New journal of physics | Abbreviated Journal | |
| Volume | 25 | Issue  |
5 | Pages | 053020-15 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We use atomistic-based simulations to investigate the behavior of ferromagnetic skyrmions being continuously compressed against a rigid wall under dc and ac drives. The compressed skyrmions can be annihilated close to the wall and form a conformal crystal with both a size and a density gradient, making it distinct from conformal crystals observed previously for superconducting vortices and colloidal particles. For both dc and ac driving, the skyrmions can move transverse to the compression direction due to a combination of density and size gradients. Forces in the compression direction are converted by the Magnus force into transverse motion. Under ac driving, the amount of skyrmion annihilation is reduced and we find a skyrmion Magnus ratchet pump. We also observe shear banding in which skyrmions near the wall move up to twice as fast as skyrmions further from the wall. When we vary the magnitude of the applied drive, we find a critical current above which the skyrmions are completely annihilated during a time scale that depends on the magnitude of the drive. By varying the magnetic parameters, we find that the transverse motion is strongly dependent on the skyrmion size. Smaller skyrmions are more rigid, which interferes with the size gradient and destroys the transverse motion. We also confirm the role of the size gradient by comparing our atomistic simulations with a particle-based model, where we find that the transverse motion is only transient. Our results are relevant for applications where skyrmions encounter repulsive magnetic walls, domain walls, or interfaces. | ||||
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| Language | Wos | 000994003200001 | Publication Date | 2023-05-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.3 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.3; 2023 IF: 3.786 | |||
| Call Number | UA @ admin @ c:irua:197365 | Serial | 8934 | ||
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| Author | Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P. | ||||
| Title | Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | European journal of organic chemistry | Abbreviated Journal | |
| Volume | 27 | Issue |
5 | Pages | e202300934-10 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent. | ||||
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| Language | Wos | Publication Date | 2023-12-12 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1434-193x; 1099-0690 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.8 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.8; 2023 IF: 2.834 | |||
| Call Number | UA @ admin @ c:irua:201382 | Serial | 9017 | ||
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| Author | Alvarez-Martin, A.; Quanico, J.; Scovacricchi, T.; Avranovich Clerici, E.; Baggerman, G.; Janssens, K. | ||||
| Title | Chemical mapping of the degradation of geranium lake in paint cross sections by MALDI-MSI | Type | A1 Journal article | ||
| Year | 2023 | Publication | Analytical chemistry | Abbreviated Journal | |
| Volume | 95 | Issue |
49 | Pages | 18215-18223 |
| Keywords | A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS); Ecosphere | ||||
| Abstract | Matrix assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI) has become a powerful method to extract spatially resolved chemical information in complex materials. This study provides the first use of MALDI-MSI to define spatial–temporal changes in oil paints. Due to the highly heterogeneous nature of oil paints, the sample preparation had to be optimized to prevent molecules from delocalizing. Here, we present a new protocol for the layer-specific analysis of oil paint cross sections achieving a lateral resolution of 10 μm and without losing ionization efficiency due to topographic effects. The efficacy of this method was investigated in oil paint samples containing a mixture of two historic organic pigments, geranium lake and lead white, a mixture often employed in the work of painter Vincent Van Gogh. This methodology not only allows for spatial visualization of the molecules responsible for the pink hue of the paint but also helps to elucidate the chemical changes behind the discoloration of paintings with this composition. The results demonstrate that this approach provides valuable molecular compositional information about the degradation pathways of pigments in specific paint layers and their interaction with the binding medium and other paint components and with light over time. Since a spatial correlation between molecular species and the visual pattern of the discoloration pattern can be made, we expect that mass spectrometry imaging will become highly relevant in future degradation studies of many more historical pigments and paints. | ||||
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| Language | Wos | 001142876000001 | Publication Date | 2023-11-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 7.4; 2023 IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:201644 | Serial | 9007 | ||
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| Author | Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. | ||||
| Title | Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue |
48 | Pages | 23400-23411 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. | ||||
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| Language | Wos | 001116862000001 | Publication Date | 2023-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:202124 | Serial | 8985 | ||
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| Author | Zhang, C.; Ren, K.; Wang, S.; Luo, Y.; Tang, W.; Sun, M. | ||||
| Title | Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting : a selective review | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | |
| Volume | 56 | Issue |
48 | Pages | 483001-483024 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Hydrogen production through photocatalytic water splitting is being developed swiftly to address the ongoing energy crisis. Over the past decade, with the rise of graphene and other two-dimensional (2D) materials, an increasing number of computational and experimental studies have focused on relevant van der Waals (vdW) semiconductor heterostructures for photocatalytic water splitting. In this review, the fundamental mechanism and distinctive performance of type-II and Z-scheme vdW heterostructure photocatalysts are presented. Accordingly, we have conducted a systematic review of recent studies focusing on candidates for photocatalysts, specifically vdW heterostructures involving 2D transition metal disulfides (TMDs), 2D Janus TMDs, and phosphorenes. The photocatalytic performance of these heterostructures and their suitability in theoretical scenarios are discussed based on their electronic and optoelectronic properties, particularly in terms of band structures, photoexcited carrier dynamics, and light absorption. In addition, various approaches for tuning the performance of these potential photocatalysts are illustrated. This strategic framework for constructing and modulating 2D heterostructure photocatalysts is expected to provide inspiration for addressing possible challenges in future studies. | ||||
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| Language | Wos | 001076327300001 | Publication Date | 2023-08-30 | |
| 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 | 3.4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.4; 2023 IF: 2.588 | |||
| Call Number | UA @ admin @ c:irua:200353 | Serial | 9081 | ||
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| Author | Yuan, Y.; Wu, F.-J.; Xiao, S.-T.; Wang, Y.-T.; Yin, Z.-W.; Van Tendeloo, G.; Chang, G.-G.; Tian, G.; Hu, Z.-Y.; Wu, S.-M.; Yang, X.-Y. | ||||
| Title | Hierarchical zeolites containing embedded Cd0.2Zn0.8S as a photocatalyst for hydrogen production from seawater | Type | A1 Journal article | ||
| Year | 2023 | Publication | Chemical communications | Abbreviated Journal | |
| Volume | 59 | Issue |
47 | Pages | 7275-7278 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Uncovering an efficient and stable photocatalytic system for seawater splitting is a highly desirable but challenging goal. Herein, Cd0.2Zn0.8S@Silicalite-1 (CZS@S-1) composites, in which CZS is embedded in the hierarchical zeolite S-1, were prepared and show remarkably high activity, stability and salt resistance in seawater. | ||||
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| Language | Wos | 000994367000001 | Publication Date | 2023-05-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-7345; 1364-548x | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.9; 2023 IF: 6.319 | |||
| Call Number | UA @ admin @ c:irua:197291 | Serial | 8878 | ||
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| Author | Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. | ||||
| Title | Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue |
47 | Pages | 23023-23033 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. | ||||
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| Language | Wos | 001111637100001 | Publication Date | 2023-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:201671 | Serial | 8974 | ||
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| Author | Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P. | ||||
| Title | Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of materials chemistry A : materials for energy and sustainability | Abbreviated Journal | |
| Volume | 11 | Issue |
47 | Pages | 26265-26276 |
| Keywords | A1 Journal article; Engineering sciences. Technology | ||||
| Abstract | Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications. | ||||
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| Language | Wos | 001108752600001 | Publication Date | 2023-11-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2050-7488; 2050-7496 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 11.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 11.9; 2023 IF: 8.867 | |||
| Call Number | UA @ admin @ c:irua:201007 | Serial | 9031 | ||
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| Author | Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A. | ||||
| Title | Solution-gel-based surface modification of LiNi0.5Mn1.5O4-δ with amorphous Li-Ti-O coating | Type | A1 Journal article | ||
| Year | 2023 | Publication | RSC advances | Abbreviated Journal | |
| Volume | 13 | Issue |
47 | Pages | 33146-33158 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling. | ||||
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| Language | Wos | 001102666700001 | Publication Date | 2023-11-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.108 | |||
| Call Number | UA @ admin @ c:irua:202091 | Serial | 9096 | ||
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| Author | Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. | ||||
| Title | Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
| Volume | 11 | Issue |
42 | Pages | 15373-15384 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma-based dry reforming of methane (DRM) into high-value-added oxygenates is an appealing approach to enable otherwise thermodynamically unfavorable chemical reactions at ambient pressure and near room temperature. However, it suffers from coke deposition due to the deep decomposition of CH4. In this work, we assess the DRM performance upon O2 addition, as well as varying temperature, CO2/CH4 ratio, discharge power, and gas residence time, for optimizing oxygenate production. By adding O2, the main products can be shifted from syngas (CO + H2) toward oxygenates. Chemical kinetics modeling shows that the improved oxygenate production is due to the increased concentration of oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM. |
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| Language | Wos | 001082603900001 | Publication Date | 2023-10-23 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201013 | Serial | 8966 | ||
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| Author | Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. | ||||
| Title | Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
| Volume | 25 | Issue |
40 | Pages | 27141-27150 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. | ||||
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| Language | Wos | 001076998800001 | Publication Date | 2023-09-29 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.3 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.3; 2023 IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:200284 | Serial | 9033 | ||
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| Author | Han, I.; Song, I.S.; Choi, S.A.; Lee, T.; Yusupov, M.; Shaw, P.; Bogaerts, A.; Choi, E.H.; Ryu, J.J. | ||||
| Title | Bioactive Nonthermal Biocompatible Plasma Enhances Migration on Human Gingival Fibroblasts | Type | A1 Journal article | ||
| Year | 2023 | Publication | Advanced healthcare materials | Abbreviated Journal | |
| Volume | 12 | Issue |
4 | Pages | 2200527 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This study hypothesizes that the application of low-dose nonthermal biocompatible dielectric barrier discharge plasma (DBD-NBP) to human gingival fibroblasts (HGFs) will inhibit colony formation but not cell death and induce matrix metalloproteinase (MMP) expression, extracellular matrix (ECM) degradation, and subsequent cell migration, which can result in enhanced wound healing. HGFs treated with plasma for 3 min migrate to each other across the gap faster than those in the control and 5-min treatment groups on days 1 and 3. The plasma-treated HGFs show significantly high expression levels of the cell cycle arrest-related p21 gene and enhanced MMP activity. Focal adhesion kinase (FAK) mediated attenuation of wound healing or actin cytoskeleton rearrangement, and plasma-mediated reversal of this attenuation support the migratory effect of DBD-NBP. Further, this work performs computer simulations to investigate the effect of oxidation on the stability and conformation of the catalytic kinase domain (KD) of FAK. It is found that the oxidation of highly reactive amino acids (AAs) Cys427, Met442, Cys559, Met571, Met617, and Met643 changes the conformation and increases the structural flexibility of the FAK protein and thus modulates its function and activity. Low-dose DBD-NBP-induces host cell cycle arrest, ECM breakdown, and subsequent migration, thus contributing to the enhanced wound healing process. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000897762100001 | Publication Date | 2022-11-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2192-2640 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10 | Times cited | Open Access | OpenAccess | |
| Notes | National Research Foundation of Korea; Kementerian Pendidikan, 2020R1I1A1A01073071 2021R1A6A1A03038785 ; | Approved | Most recent IF: 10; 2023 IF: 5.11 | ||
| Call Number | PLASMANT @ plasmant @c:irua:192804 | Serial | 7242 | ||
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| Author | Yedukondalu, N.; Pandey, T.; Roshan, S.C.R. | ||||
| Title | Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | |
| Volume | 6 | Issue |
4 | Pages | 2401-2411 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000929103700001 | Publication Date | 2023-02-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.4; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:195245 | Serial | 7300 | ||
| Permanent link to this record | |||||
| Author | Biondo, O.; Hughes, A.; van der Steeg, A.; Maerivoet, S.; Loenders, B.; van Rooij, G.; Bogaerts, A. | ||||
| Title | Power concentration determined by thermodynamic properties in complex gas mixtures : the case of plasma-based dry reforming of methane | Type | A1 Journal article | ||
| Year | 2023 | Publication | Plasma sources science and technology | Abbreviated Journal | |
| Volume | 32 | Issue |
4 | Pages | 045001-45020 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We investigate discharge contraction in a microwave plasma at sub-atmospheric pressure, operating in CO2 and CO2/CH4 mixtures. The rise of the electron number density with plasma contraction intensifies the gas heating in the core of the plasma. This, in turn, initiates fast core-periphery transport and defines the rate of thermal chemistry over plasma chemistry. In this context, power concentration describes the overall mechanism including plasma contraction and chemical kinetics. In a complex chemistry such as dry reforming of methane, transport of reactive species is essential to define the performance of the reactor and achieve the desired outputs. Thus, we couple experimental observations and thermodynamic calculations for model validation and understanding of reactor performance. Adding CH4 alters the thermodynamic properties of the mixture, especially the reactive component of the heat conductivity. The increase in reactive heat conductivity increases the pressure at which plasma contraction occurs, because higher rates of gas heating are required to reach the same temperature. In addition, we suggest that the predominance of heat conduction over convection is a key condition to observe the effect of heat conductivity on gas temperature. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000963579500001 | Publication Date | 2023-03-23 | |
| 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 | 3.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.8; 2023 IF: 3.302 | |||
| Call Number | UA @ admin @ c:irua:196044 | Serial | 8397 | ||
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| Author | Borah, R.; Kumar, A.; Samantaray, M.; Desai, A.; Tseng, F.-G. | ||||
| Title | Photothermal heating of Au nanorods and nanospheres : temperature characteristics and strength of convective forces | Type | A1 Journal article | ||
| Year | 2023 | Publication | Plasmonics | Abbreviated Journal | |
| Volume | 18 | Issue |
4 | Pages | 1449-1465 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | The nanoscale photothermal effect and the optofluidic convection around plasmonic nanoparticles drive the application of such nanoparticles in micro-environment. In this work, heat transfer and fluid flow around Au nanospheres and nanorods in water medium under continuous and pulsed wave laser irradiance was investigated using an FEM based numerical framework. Au nanospheres of a wide range of diameter: 40 nm = Diameter (D) = 180 nm and relatively large nanorods (diameter: 50 nm) with varying aspect ratio (1 = Aspect ratio (A) = 5) and orientation (0 degrees = ? = 90 degrees, ? = 0 degrees, 90 degrees) with respect to the incident EM radiation were investigated for continuous wave (CW) and pulsed wave laser. It was found that although nanorods can attain much higher temperature than nanospheres, orientation of a nanorod is an important factor to be carefully considered in applications. In micro-scale spherical and hemispherical confinements (diameter < 14.4 p.m), the convective velocity fields around nanoparticles is in the order of 10-9 m/s, with only a weak effect of the slip or no-slip boundary condition on the confining walls. Importantly, the size of the confinement has a strong effect leading to an order of magnitude stronger convection for 14.4 p.m (diameter) spherical confinement as compared to 3.6 p.m confinement. Additionally close proximity of the nanoparticles to the confining walls strongly reduces (by an order of magnitude) the convective currents. The results reported herein provides important insights for the use of photothermal nanoparticles in microscale confined space (e.g. cellular environment) for applications such as optical tweezers, photoporation, etc. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000985445100001 | Publication Date | 2023-05-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1557-1955; 1557-1963 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3; 2023 IF: 2.139 | |||
| Call Number | UA @ admin @ c:irua:197380 | Serial | 8914 | ||
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| Author | Foltyn, M.; Norowski, K.; Wyszynski, M.J.; De Arruda, A.S.; Milošević, M.V.; Zgirski, M. | ||||
| Title | Probing confined vortices with a superconducting nanobridge | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review applied | Abbreviated Journal | |
| Volume | 19 | Issue |
4 | Pages | 044073-12 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We realize a superconducting nanodevice in which vortex traps in the form of an aluminum square are integrated with a Dayem nanobridge. We perform field cooling of the traps arriving to different vortex configurations, dependent on the applied magnetic field, to demonstrate that the switching current of the bridge is highly sensitive to the presence and location of vortices in the trap. Our measurements exhibit unprecedented precision and ability to detect the first and successive vortex entries into all fabricated traps, from few hundred nm to 2 mu m in size. The experimental results are corroborated by Ginzburg-Landau simulations, which reveal the subtle yet crucial changes in the density of the superconducting condensate in the vicinity of the bridge with every additional vortex entry and relocation inside the trap. An ease of integration and simplicity make our design a convenient platform for studying dynamics of vortices in strongly confining geometries, involving a promise to manipulate vortex states electronically with simultaneous in situ control and monitoring. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000980861100007 | Publication Date | 2023-04-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2331-7019 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.6; 2023 IF: 4.808 | |||
| Call Number | UA @ admin @ c:irua:197356 | Serial | 8918 | ||
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| Author | Akande, S.O.; Samanta, B.; Sevik, C.; Cakir, D. | ||||
| Title | First-principles investigation of mechanical and thermal properties of M Al B (M = Mo, W), Cr₂ AlB₂, and Ti₂ In B₂ | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review applied | Abbreviated Journal | |
| Volume | 20 | Issue |
4 | Pages | 044064-17 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The atomically laminated layered ternary transition-metal borides (the MAB phases) have demonstrated outstanding properties and have been applied in various fields. Understanding their thermal and mechanical properties is critical to determining their applicability in various fields such as high-temperature applications. To achieve this, we conducted first-principles calculations based on density-functional theory and the quasiharmonic approximation to determine the thermal expansion coefficients, Gruneisen parameters, bulk moduli, hardness, thermal conductivity, electron-phonon coupling parameters, and the structural and vibrational properties of MoAlB, WAlB, Cr2AlB2, and Ti2InB2. We found varying degrees of anisotropy in the thermal expansion and mechanical properties in spite of similarities in their crystal structures. MoAlB has a mild degree of anisotropy in its thermal expansion coefficient (TEC), while Cr2AlB2 and WAlB display the highest level of TEC anisotropy. We assessed various empirical models to calculate hardness and thermal conductivity, and correlated the calculated values with the material properties such as elastic moduli, Gruneisen parameter, Debye temperature, and type of bonding. Owing to their higher Gruneisen parameters, implying a greater degree of anharmonicity in lattice vibrations and lower phonon group velocities, MoAlB and WAlB have significantly lower lattice thermal conductivity values than those of Cr2AlB2 and Ti2InB2. The hardness and lattice thermal conductivity of MAB phases can be predicted with high accuracy if one utilizes an appropriate model. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001106456600003 | Publication Date | 2023-10-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2331-7019 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.6 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.6; 2023 IF: 4.808 | |||
| Call Number | UA @ admin @ c:irua:202078 | Serial | 9037 | ||
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| Author | Okamura, I.; Van Passel, S.; Fabri, C.; Senda, T. | ||||
| Title | A Ricardian analysis of climate change impacts on Japan's agriculture : accounting for solar radiation | Type | A1 Journal article | ||
| Year | 2023 | Publication | Climate change economics | Abbreviated Journal | |
| Volume | 14 | Issue |
4 | Pages | 2350022-2350025 |
| Keywords | A1 Journal article; Economics; Engineering Management (ENM) | ||||
| Abstract | This study evaluates the effects of climate change on the net revenue of farmers in Japan. We adopted the Ricardian model, which implicitly accounts for farmers’ full adaptation. The main findings of this study are as follows. First, the Ricardian regression shows that changes in temperature significantly impact farmers’ net revenue. In contrast, changes in precipitation have limited effects on farmers’ net revenue. The results of future predictions showed that the effects of climate change are positive across the country, with varying degrees between north and south. These results are more optimistic than those in the existing literature, which frequently reveal negative climate change impacts in southern Japan. However, it should be noted that this model assumes full adaptation and does not consider the transition costs of farmers, and understanding the actual adaptive measures is an important remaining issue. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001075308800001 | Publication Date | 2023-08-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2010-0086 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:199659 | Serial | 9223 | ||
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| Author | Singh, A.; Yuan, B.; Rahman, M.H.; Yang, H.; De, A.; Park, J.Y.; Zhang, S.; Huang, L.; Mannodi-Kanakkithodi, A.; Pennycook, T.J.; Dou, L. | ||||
| Title | Two-dimensional halide Pb-perovskite-double perovskite epitaxial heterostructures | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of the American Chemical Society | Abbreviated Journal | |
| Volume | 145 | Issue |
36 | Pages | 19885-19893 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Epitaxial heterostructures of two-dimensional (2D) halide perovskites offer a new platform for studying intriguing structural, optical, and electronic properties. However, difficulties with the stability of Pb- and Sn-based heterostructures have repeatedly slowed the progress. Recently, Pb-free halide double perovskites are gaining a lot of attention due to their superior stability and greater chemical diversity, but they have not been successfully incorporated into epitaxial heterostructures for further investigation. Here, we report epitaxial core-shell heterostructures via growing Pb-free double perovskites (involving combinations of Ag(I)-Bi(III), Ag-Sb, Ag-In, Na-Bi, Na-Sb, and Na-In) around Pb perovskite 2D crystals. Distinct from Pb-Pb and Pb-Sn perovskite heterostructures, growths of the Pb-free shell at 45 degrees on the (100) surface of the lead perovskite core are observed in all Pb-free cases. The in-depth structural analysis carried out with electron diffraction unequivocally demonstrates the growth of the Pb-free shell along the [110] direction of the Pb perovskite, which is likely due to the relatively lower surface energy of the (110) surface. Furthermore, an investigation of anionic interdiffusion across heterostructure interfaces under the influence of heat was carried out. Interestingly, halide anion diffusion in the Pb-free 2D perovskites is found to be significantly suppressed as compared to Pb-based 2D perovskites. The great structural tunability and excellent stability of Pb-free perovskite heterostructures may find uses in electronic and optoelectronic devices in the near future. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001060980300001 | Publication Date | 2023-08-31 | |
| 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 | 15 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 15; 2023 IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:200342 | Serial | 9111 | ||
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| Author | Pandey, T.; Peeters, F.M.; Milošević, M.V. | ||||
| Title | High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | |
| Volume | 11 | Issue |
33 | Pages | 11185-11194 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. | ||||
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| Language | Wos | 001041124900001 | Publication Date | 2023-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.4 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 6.4; 2023 IF: 5.256 | |||
| Call Number | UA @ admin @ c:irua:198296 | Serial | 8821 | ||
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| Author | Bekaert, J.; Bringmans, L.; Milošević, M.V. | ||||
| Title | Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of physics : condensed matter | Abbreviated Journal | |
| Volume | 35 | Issue |
32 | Pages | 325602-325610 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations. | ||||
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| Language | Wos | 000986281900001 | Publication Date | 2023-05-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.7; 2023 IF: 2.649 | |||
| Call Number | UA @ admin @ c:irua:196664 | Serial | 8875 | ||
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| Author | Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P. | ||||
| Title | Unveiling the electronic structure of pseudotetragonal WO₃ thin films | Type | A1 Journal article | ||
| Year | 2023 | Publication | The journal of physical chemistry letters | Abbreviated Journal | |
| Volume | 14 | Issue |
32 | Pages | 7208-7214 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications. | ||||
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| Language | Wos | 001044522400001 | Publication Date | 2023-08-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 5.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.7; 2023 IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:198391 | Serial | 8951 | ||
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| Author | Ren, P.; Zhang, T.; Jain, N.; Ching, H.Y.V.; Jaworski, A.; Barcaro, G.; Monti, S.; Silvestre-Albero, J.; Celorrio, V.; Chouhan, L.; Rokicinska, A.; Debroye, E.; Kustrowski, P.; Van Doorslaer, S.; Van Aert, S.; Bals, S.; Das, S. | ||||
| Title | An atomically dispersed Mn-photocatalyst for generating hydrogen peroxide from seawater via the Water Oxidation Reaction (WOR) | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of the American Chemical Society | Abbreviated Journal | |
| Volume | 145 | Issue |
30 | Pages | 16584-16596 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Organic synthesis (ORSY); Theory and Spectroscopy of Molecules and Materials (TSM²) | ||||
| Abstract | In this work, we have fabricatedan aryl amino-substitutedgraphiticcarbon nitride (g-C3N4) catalyst with atomicallydispersed Mn capable of generating hydrogen peroxide (H2O2) directly from seawater. This new catalyst exhibitedexcellent reactivity, obtaining up to 2230 & mu;M H2O2 in 7 h from alkaline water and up to 1800 & mu;Mfrom seawater under identical conditions. More importantly, the catalystwas quickly recovered for subsequent reuse without appreciable lossin performance. Interestingly, unlike the usual two-electron oxygenreduction reaction pathway, the generation of H2O2 was through a less common two-electron water oxidation reaction(WOR) process in which both the direct and indirect WOR processesoccurred; namely, photoinduced h(+) directly oxidized H2O to H2O2 via a one-step 2e(-) WOR, and photoinduced h(+) first oxidized a hydroxide (OH-) ion to generate a hydroxy radical ((OH)-O-& BULL;), and H2O2 was formed indirectly by thecombination of two (OH)-O-& BULL;. We have characterized thematerial, at the catalytic sites, at the atomic level using electronparamagnetic resonance, X-ray absorption near edge structure, extendedX-ray absorption fine structure, high-resolution transmission electronmicroscopy, X-ray photoelectron spectroscopy, magic-angle spinningsolid-state NMR spectroscopy, and multiscale molecular modeling, combiningclassical reactive molecular dynamics simulations and quantum chemistrycalculations. | ||||
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| Language | Wos | 001034983300001 | Publication Date | 2023-07-24 | |
| 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 | 15 | Times cited | 21 | Open Access | Not_Open_Access |
| Notes | S.D. thanks the IOF grant and Francqui start up grant from the University of Antwerp, Belgium, for the financial support. P.R. thanks CSC and T.Z. thanks FWO for their financial assistance to finish this work. E.D. would like to thank the KU Leuven Research Fund for financial support through STG/21/010. J.S.A. acknowledges financial support from MCIN/AEI/10.13039/501100011033 and EU NextGeneration/PRTR (Project PCI2020-111968/3D-Photocat) and Diamond Synchrotron (rapid access proposal SP32609). This work was supported by the European Research Council (grant 770887-PICOMETRICS to S.V.A. and Grant 815128-REALNANO to S.B.). S.B. and S.V.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium, project G.0346.21 N). We also thank Mr. Jian Zhu and Mr. Shahid Ullah Khan from the University of Antwerp, Belgium, for helpful discussions. | Approved | Most recent IF: 15; 2023 IF: 13.858 | ||
| Call Number | UA @ admin @ c:irua:198426 | Serial | 8831 | ||
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| Author | Wang, S.; Tian, H.; Sun, M. | ||||
| Title | Valley-polarized and enhanced transmission in graphene with a smooth strain profile | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of physics : condensed matter | Abbreviated Journal | |
| Volume | 35 | Issue |
30 | Pages | 304002-304013 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000977124700001 | Publication Date | 2023-04-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.7; 2023 IF: 2.649 | |||
| Call Number | UA @ admin @ c:irua:196718 | Serial | 8953 | ||
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| Author | Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A. | ||||
| Title | Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Omega | Abbreviated Journal | |
| Volume | 8 | Issue |
30 | Pages | 27519-27533 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2470-1343 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.1; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198313 | Serial | 9011 | ||
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| Author | Skorikov, A.; Batenburg, K.J.; Bals, S. | ||||
| Title | Analysis of 3D elemental distribution in nanomaterials : towards higher throughput and dose efficiency | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of microscopy | Abbreviated Journal | |
| Volume | 289 | Issue |
3 | Pages | 157-163 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Many advanced nanomaterials rely on carefully designed morphology and elemental distribution to achieve their functionalities. Among the few experimental techniques that can directly visualise the 3D elemental distribution on the nanoscale are approaches based on electron tomography in combination with energy-dispersive X-ray spectroscopy (EDXS) and electron energy loss spectroscopy (EELS). Unfortunately, these highly informative methods are severely limited by the fundamentally low signal-to-noise ratio, which makes long experimental times and high electron irradiation doses necessary to obtain reliable 3D reconstructions. Addressing these limitations has been the major research question for the development of these techniques in recent years. This short review outlines the latest progress on the methods to reduce experimental time and electron irradiation dose requirements for 3D elemental distribution analysis and gives an outlook on the development of this field in the near future. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000910532600001 | Publication Date | 2022-12-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-2720 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2 | Times cited | 2 | Open Access | OpenAccess |
| Notes | ERC Consolidator Grant, Grant/Award Number: 815128 | Approved | Most recent IF: 2; 2023 IF: 1.692 | ||
| Call Number | UA @ admin @ c:irua:193428 | Serial | 7281 | ||
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| Author | Peeters, H.; Lenaerts, S.; Verbruggen, S.W. | ||||
| Title | Benchmarking the photocatalytic self-cleaning activity of industrial and experimental materials with ISO 27448:2009 | Type | A1 Journal article | ||
| Year | 2023 | Publication | Materials | Abbreviated Journal | Materials |
| Volume | 16 | Issue |
3 | Pages | 1119-13 |
| Keywords | A1 Journal article; Engineering sciences. Technology | ||||
| Abstract | Various industrial surface materials are tested for their photocatalytic self-cleaning activity by performing the ISO 27448:2009 method. The samples are pre-activated by UV irradiation, fouled with oleic acid and irradiated by UV light. The degradation of oleic acid over time is monitored by taking water contact angle measurements using a contact angle goniometer. The foulant, oleic acid, is an organic acid that makes the surface more hydrophobic. The water contact angle will thus decrease over time as the photocatalytic material degrades the oleic acid. In this study, we argue that the use of this method is strongly limited to specific types of surface materials, i.e., only those that are hydrophilic and smooth in nature. For more hydrophobic materials, the difference in the water contact angles of a clean surface and a fouled surface is not measurable. Therefore, the photocatalytic self-cleaning activity cannot be established experimentally. Another type of material that cannot be tested by this standard are rough surfaces. For rough surfaces, the water contact angle cannot be measured accurately using a contact angle goniometer as prescribed by the standard. Because of these limitations, many potentially interesting industrial substrates cannot be evaluated. Smooth samples that were treated with an in-house developed hydrophilic titania thin film (PCT/EP2018/079983) showed a great photocatalytic self-cleaning performance according to the ISO standard. Apart from discussing the pros and cons of the current ISO standard, we also stress how to carefully interpret the results and suggest alternative testing solutions. | ||||
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| Language | Wos | 000930734100001 | Publication Date | 2023-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1996-1944 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.4; 2023 IF: 2.654 | |||
| Call Number | UA @ admin @ c:irua:193337 | Serial | 7284 | ||
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| Author | Bian, G.; Ageeva, O.; Roddatis, V.; Li, C.; Pennycook, T.J.; Habler, G.; Abart, R. | ||||
| Title | Crystal structure controls on oriented primary magnetite micro-inclusions in plagioclase From oceanic gabbro | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of petrology | Abbreviated Journal | |
| Volume | 64 | Issue |
3 | Pages | egad008-18 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Oriented needle-, lath- and plate-shaped magnetite micro-inclusions in rock forming plagioclase from mafic intrusive rocks, were investigated using correlated optical microscopy and scanning transmission electron microscopy. The magnetite micro-inclusions were analysed on cuts parallel and perpendicular to the inclusion-elongation directions. The crystal structures of the two phases are in direct contact along the interfaces. The shape, shape orientation and crystallographic orientation relationships between the magnetite micro-inclusions and the plagioclase host appear to be controlled by the tendency of the system to optimise lattice match along the interfaces. The elongation direction of the inclusions ensures good match between prominent oxygen layers in the magnetite and plagioclase crystal structures across the interfaces bounding the inclusions parallel to their elongation direction. In cross-section, additional modes of lattice match, such as the commensurate impingement of magnetite and plagioclase lattice planes along the interfaces, the parallel alignment of the interfaces to low-index lattice planes of magnetite or plagioclase, or the parallel alignment to low index lattice planes of both phases are observed, which appear to control the selection of interface facets, as well as the shape and crystallographic orientation relationships between magnetite micro-inclusions and plagioclase host. The systematics of the inclusion cross-sectional shapes and crystallographic orientation relationships indicate recrystallisation of magnetite with potential implications for natural remanent magnetisation of magnetite-bearing plagioclase grains. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001010636400007 | Publication Date | 2023-01-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3530 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.28 | |||
| Call Number | UA @ admin @ c:irua:195160 | Serial | 7292 | ||
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| Author | Dinger, J.; Friedrich, T.; Reimann, T.; Toepfer, J. | ||||
| Title | NiMn₂O₄ revisited : temperature-dependent cation distribution from in situ neutron diffraction and thermopower studies | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of the American Ceramic Society | Abbreviated Journal | |
| Volume | 106 | Issue |
3 | Pages | 1834-1847 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The cation distribution of the negative temperature coefficient (NTC) thermistor spinel NiMn2O4 was studied in the temperature range from 55 to 900 degrees C, using a combined in situ neutron diffraction and thermopower study. Rietveld refinements of in situ neutron diffraction data reveal a temperature dependence of the degree of inversion with an inversion parameter of 0.70(1) at 900 degrees C and 0.87(1) at 55 degrees C. Thermopower measurements were evaluated using a modified Heikes formula, and the [Mn4+]/[Mn3+] ratio on octahedral sites of the spinel structure was calculated considering spin and orbital degeneracy. The inversion degree and disproportionation parameter, determined independently as function of temperature, were used to calculate the cation distribution of NiMn2O4 in the whole temperature range. At high temperature, within the stability range of the spinel, the cation distribution is characterized by a moderate degree of inversion with a concentration of NiB2+${\mathrm{Ni}}\mathrm{B}< | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000880360600001 | Publication Date | 2022-10-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7820 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 2.841 | |||
| Call Number | UA @ admin @ c:irua:192087 | Serial | 7326 | ||
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| Author | Verdierre, G.; Gauquelin, N.; Jannis, D.; Birkhölzer, Y.A.; Mallik, S.; Verbeeck, J.; Bibes, M.; Koster, G. | ||||
| Title | Epitaxial growth of the candidate ferroelectric Rashba material SrBiO3by pulsed laser deposition | Type | A1 Journal article | ||
| Year | 2023 | Publication | APL materials | Abbreviated Journal | |
| Volume | 11 | Issue |
3 | Pages | 031109 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Among oxides, bismuthates have been gaining much interest due to their unique features. In addition to their superconducting properties, they show potential for applications as topological insulators and as possible spin-to-charge converters. After being first investigated in their bulk form in the 1980s, bismuthates have been successfully grown as thin films. However, most efforts have focused on BaBiO<sub>3</sub>, with SrBiO<sub>3</sub>receiving only little attention. Here, we report the growth of epitaxial films of SrBiO<sub>3</sub>on both TiO<sub>2</sub>-terminated SrTiO<sub>3</sub>and NdO-terminated NdScO<sub>3</sub>substrates by pulsed laser deposition. SrBiO<sub>3</sub>has a pseudocubic lattice constant of ∼4.25 Å and grows relaxed on NdScO<sub>3</sub>. Counter-intuitively, it grows with a slight tensile strain on SrTiO<sub>3</sub>despite a large lattice mismatch, which should induce compressive strain. High-resolution transmission electron microscopy reveals that this occurs as a consequence of structural domain matching, with blocks of 10 SrBiO<sub>3</sub>unit planes matching blocks of 11 SrTiO<sub>3</sub>unit planes. This work provides a framework for the synthesis of high quality perovskite bismuthates films and for the understanding of their interface interactions with homostructural substrates. | ||||
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| Language | Wos | 000953363800004 | Publication Date | 2023-03-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2166-532X | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.1 | Times cited | Open Access | OpenAccess | |
| Notes | This work received support from the ERC Advanced grant (Grant No. 833973) “FRESCO” and funding from the European Union’s Horizon 2020 Research and Innovation Program under Grant Agreement No. 823717—ESTEEM3, Van Gogh travel grant, Nuffic, The Netherlands (CF No. 42582SB).; esteem3reported; esteem3TA | Approved | Most recent IF: 6.1; 2023 IF: 4.335 | ||
| Call Number | EMAT @ emat @c:irua:196135 | Serial | 7377 | ||
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