| Records |
| Author |
Bogaerts, A.; Tu, X.; Whitehead, J.C.; Centi, G.; Lefferts, L.; Guaitella, O.; Azzolina-Jury, F.; Kim, H.-H.; Murphy, A.B.; Schneider, W.F.; Nozaki, T.; Hicks, J.C.; Rousseau, A.; Thevenet, F.; Khacef, A.; Carreon, M. |
| Title |
The 2020 plasma catalysis roadmap |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
| Volume |
53 |
Issue |
44 |
Pages |
443001 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, CH4 activation into hydrogen, higher hydrocarbons or oxygenates, and NH3 synthesis. Other applications are already more established, such as for air pollution control, e.g. volatile organic compound remediation, particulate matter and NOx removal. In addition, plasma is also very promising for catalyst synthesis and treatment. Plasma catalysis clearly has benefits over ‘conventional’ catalysis, as outlined in the Introduction. However, a better insight into the underlying physical and chemical processes is crucial. This can be obtained by experiments applying diagnostics, studying both the chemical processes at the catalyst surface and the physicochemical mechanisms of plasma-catalyst interactions, as well as by computer modeling. The key challenge is to design cost-effective, highly active and stable catalysts tailored to the plasma environment. Therefore, insight from thermal catalysis as well as electro- and photocatalysis is crucial. All these aspects are covered in this Roadmap paper, written by specialists in their field, presenting the state-of-the-art, the current and future challenges, as well as the advances in science and technology needed to meet these challenges. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000563194400001 |
Publication Date |
2020-10-28 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0022-3727 |
ISBN |
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Additional Links  |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
U.S. Department of Energy, DE-FE0031862 DE-FG02-06ER15830 ; U.S. Air Force Office of Scientific Research, FA9550-18-1-0157 ; University of Antwerp, 32249 ; JSPS KAKENSHI, JP18H01208 ; UK EPSRC Impact Acceleration Account; National Science Foundation, EEC-1647722 ; H2020 Marie Skłodowska-Curie Actions, 823745 ; Horizon 2020 Framework Programme, 810182 – SCOPE ERC Synergy pr ; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182—SCOPE ERC Synergy project). |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
| Call Number |
PLASMANT @ plasmant @c:irua:171915 |
Serial |
6408 |
| Permanent link to this record |
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| |
| Author |
Bencs, L.; Horemans, B.; Buczyńska, A.J.; Deutsch, F.; Degraeuwe, B.; Van Poppel, M.; Van Grieken, R. |
| Title |
Seasonality of ship emission related atmospheric pollution over coastal and open waters of the North Sea |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Atmospheric Environment: X |
Abbreviated Journal |
|
| Volume |
7 |
Issue |
|
Pages |
100077-11 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The seasonal changes of a large set of atmospheric pollutants (i.e., gases, water-soluble aerosols, metallic/elemental components and black carbon (BC) content) have been studied over the southern bight of the North Sea (the Belgian Continental Shelf) and the English Channel during several marine sampling campaigns, carried out in 2010-2011. A coastal research station at De Haan, Belgium was concurrently used as a background air monitoring site. Size-segregated aerosols (PM1, PM2.5-1, PM10-2.5) were analyzed for particulate mass, elemental content and water-soluble (ionic) compounds, while the equivalent BC content in PM10 was monitored with an Aethalometer. The results clearly demonstrated that the aerosols originating from ship exhaust emissions contributed mostly to fine fraction (PM1), and to a lesser extent to medium-sized fraction (PM2.5-1), whereas components of sea spray and of mineral/soil origin were dominating in the medium-size and coarse aerosol fractions. Looking at seasonal differences, more ship emission related components occurred in the fine and medium-sized PM during winter. Mineral aerosol components were more apparent in coarse PM and especially during the cold season, increased levels were noted. Similarly, higher concentrations of marine fine PM were found during winter, likely due to more extensive ship emissions and/or calm weather conditions. Gaseous pollutants (e.g., HNO2, HNO3, HCl, SO2, NH3) originating from exhaust fumes of ocean-going ships mostly reached the maximum levels in the cold season as well, thus supporting the more intense formation of secondary aerosols. The seasonal trends of total (inorganic) ionic species sampled on the open sea and at the coastal station were usually similar to those of the corresponding PM masses, peaking in the cold season. Sea salt bound fine sulfate and nitrate peaked in spring or the cold season for marine areas, whereas for the coastal site they clearly reached the maximum in the cold season. Ammonium-bound nitrates and sulfates in each PM fraction reached their peak air levels in the cold season over marine sites. Similar seasonal trends could be observed for the coastal station. The general tendency of aerosol distribution over the study areas was independent of the sampling site: the higher the aerosol mass on the open sea with ship traffic, the higher the suspended particulate mass sampled at the coast. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000571429900007 |
Publication Date |
2020-05-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
|
| ISSN |
2590-1621 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
; The participating researchers of this study gratefully acknowledge the funding from the Belgian Science Policy Office (BELSPO) under the SHIPFLUX project (assignation No.: SD/NS/07A). The researchers thank Jan Van Loock (UA), Andr.e Cattrijsse (VLIZ) and Frank Broucke (VLIZ) for their help with the logistics, sampling and organization of the field/marine studies and Francisco (Tjess) Hernandez (VLIZ) for his help in getting access to the weather data. The participants also want to express their sincere thanks to the crew of R/V Belgica for their help and cooperation in the marine expeditions. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:171924 |
Serial |
6599 |
| Permanent link to this record |
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| |
| Author |
Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H. |
| Title |
Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
| Volume |
161 |
Issue |
|
Pages |
104925-16 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
In a circular economy (CE), materials, components and products should be kept at the highest level of functionality, while phenomena like dilution, mixing and contamination, often referred to as the loss of resources, should be avoided. One method that can assess the performance of systems to concentrate or avoid dilution of resources is Statistical Entropy Analysis (SEA). Up till now, the method has been applied on the substance level (elements and compounds) only, but showed its applicability to various scales and a variety of systems. Further development of the method allowed to consider information on the product, component and material levels, which makes the method applicable to different combinations of CE strategies, both destructive (e.g. recycling) and non-destructive (e.g. reuse). The method is demonstrated on a simplified vehicle life-cycle, which is modeled through four component groups and six materials. It shows that the method allows to evaluate different CE strategies and identify critical stages which lead to the most severe resource and functionality losses. Based on the methods results, it is possible to determine a perfect circularity reference level, representing a system state that preserves functionality and avoids resource losses. The introduction of a circularity reference level enables the establishment of a framework for resource effectiveness in which diluting and concentrating effects of activities (e.g. sorting) are quantified. The distance of a system to an ideal circular state determines the deviation from a resource-effective system that maintains the original product functionality over a maximum period of time, with minimal efforts. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000569610400032 |
Publication Date |
2020-06-20 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.2 |
Times cited |
|
Open Access |
|
| Notes |
; The authors would like to acknowledge the support of Prof. David Laner for his valuable inputs, as well as the financial support of Vito (Flemish Institute for Technological Research) and Altstoff Recycling Austria AG (ARA). ; |
Approved |
Most recent IF: 13.2; 2020 IF: 3.313 |
| Call Number |
UA @ admin @ c:irua:171925 |
Serial |
6512 |
| Permanent link to this record |
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| |
| Author |
Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. |
| Title |
Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
| Volume |
44 |
Issue |
36 |
Pages |
15785-15792 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000571972400054 |
Publication Date |
2020-08-18 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
7 |
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
| Call Number |
UA @ admin @ c:irua:171936 |
Serial |
6561 |
| Permanent link to this record |
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| |
| Author |
Bafekry, A.; Van Nguyen, C.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
| Title |
Oxygen vacancies in the single layer of Ti₂CO₂ MXene: effects of gating voltage, mechanical strain, and atomic impurities |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physica Status Solidi B-Basic Solid State Physics |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
|
Issue |
|
Pages |
2000343-2000349 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000571060800001 |
Publication Date |
2020-09-04 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.6 |
Times cited |
|
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 1.6; 2020 IF: 1.674 |
| Call Number |
UA @ admin @ c:irua:171948 |
Serial |
6576 |
| Permanent link to this record |
| |
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| |
| Author |
Cautaerts, N.; Delville, R.; Stergar, E.; Pakarinen, J.; Verwerft, M.; Yang, Y.; Hofer, C.; Schnitzer, R.; Lamm, S.; Felfer, P.; Schryvers, D. |
| Title |
The role of Ti and TiC nanoprecipitates in radiation resistant austenitic steel: A nanoscale study |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Acta Materialia |
Abbreviated Journal |
Acta Mater |
| Volume |
197 |
Issue |
|
Pages |
184-197 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
This work encompasses an in-depth transmission electron microscopy and atom probe tomography study of Ti-stabilized austenitic steel irradiated with Fe-ions. The focus is on radiation induced segregation and precipitation, and in particular on how Ti and TiC affect these processes. A 15-15Ti steel (grade: DIN 1.4970) in two thermo-mechanical states (cold-worked and aged) was irradiated at different temperatures up to a dose of 40 dpa. At low irradiation temperatures, the cold-worked and aged materials evolved to a similar microstructure dominated by small Si and Ni clusters, corresponding to segregation to small point defect clusters. TiC precipitates, initially present in the aged material, were found to be unstable under these irradiation conditions. Elevated irradiation temperatures resulted in the nucleation of nanometer sized Cr enriched TiC precipitates surrounded by Si and Ni enriched shells. In addition, nanometer sized Ti- and Mn-enriched G-phase (M6Ni16Si7) precipitates formed, often attached to TiC precipitates. Post irradiation, larger number densities of TiC were observed in the cold-worked material compared to the aged material. This was correlated with a lower volume fraction of G-phase. The findings suggest that at elevated irradiation temperatures, the precipitate-matrix interface is an important point defect sink and contributes to the improved radiation resistance of this material. The study is a first of its kind on stabilized steel and demonstrates the significance of the small Ti addition to the evolution of the microstructure under irradiation. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000564767000001 |
Publication Date |
2020-07-10 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1359-6454 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.4 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
; This work was supported by ENGIE [contract number 2015-AC-007 e BSUEZ6900]; the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07051D14517 as part of a Nuclear Science User Facilities experiment; and by the MYRRHA program at SCK-CEN, Belgium. Funding of the Austrian BMK (846933) in the framework of the program “Production of the future” and the “BMK Professorship for Industry” is gratefully acknowledged. We want to thank the staffat MIBL for assisting with the ion irradiations as well as the staffat CAES for assisting with FIB work and conducting APT measurements. ; |
Approved |
Most recent IF: 9.4; 2020 IF: 5.301 |
| Call Number |
UA @ admin @ c:irua:171956 |
Serial |
6626 |
| Permanent link to this record |
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| |
| Author |
Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R. |
| Title |
Topological energy barrier for skyrmion lattice formation in MnSi |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
10 |
Pages |
104416-104419 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV. |
| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000568994800005 |
Publication Date |
2020-09-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
|
| Notes |
; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:171959 |
Serial |
6631 |
| Permanent link to this record |
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| |
| Author |
Asfora, V.K.; Bueno, C.C.; de Barros, V.M.; Khoury, H.; Van Grieken, R. |
| Title |
X-ray spectrometry applied for characterization of bricks of Brazilian historical sites |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
X-Ray Spectrometry |
Abbreviated Journal |
X-Ray Spectrom |
| Volume |
|
Issue |
|
Pages |
1-8 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
This paper presents the results of X-ray fluorescence (XRF) analysis of bricks sampled from historical places in Pernambuco, a state in the northeastern region of Brazil. In this study, twenty bricks found in historical sites were analyzed. Two bricks made in the 17th century, presumably used as ballast in ships coming from Holland, five locally manufactured bricks: one from 18th century, three from 19th century, and one from 20th century, and thirteen bricks collected from a recent Archeological investigation of Alto da Se, in the town of Olinda. Qualitative determination of the chemical elements present in the samples was undertaken using a self-assembled portable XRF system based on a compact X-ray tube and a thermoelectrically cooled Si-PIN photodiode system, both commercially available. X-ray diffraction analysis was also carried out to assess the crystalline mineral phases present in the bricks. The results showed that quartz (SiO2) is the major mineral content in all bricks. Although less expressive in the XRD patterns, mineral phases of illite, kaolinite, anorthite, and rutile are also identified. The trace element distribution patterns of the bricks, determined by the XRF technique, is dominated by Fe and, in decreasing order, by K, Ti, Ca, Mn, Zr, Rb, Sr, Cr, and Y with slight differences among them. Analyses of the chemical compositional features of the bricks, evaluated by principal component analysis of the XRF datasets, allowed the samples to be grouped into five clusters with similar chemical composition. These cluster groups were able to identify both age and manufacturing sites. Dutch bricks prepared with different geological clays compositions were defined. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000568830300001 |
Publication Date |
2020-09-17 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0049-8246 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.2 |
Times cited |
|
Open Access |
|
| Notes |
; The authors are grateful to CNPQ (Process: 305903/2011-0 and 407458/2013-1) for providing funds to carry out the present work and for supporting a visitor professor to UFPE through the program science without frontier. The authors also thank Mr. Roberto Araujo from the Center of Advanced Studies on Integrated Environmental Protection-CECI that made available the bricks to be analyzed. ; |
Approved |
Most recent IF: 1.2; 2020 IF: 1.298 |
| Call Number |
UA @ admin @ c:irua:171960 |
Serial |
6654 |
| Permanent link to this record |
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| |
| Author |
Sánchez-Iglesias, A.; Zhuo, X.; Albrecht, W.; Bals, S.; Liz-Marzán, L.M. |
| Title |
Tuning Size and Seed Position in Small Silver Nanorods |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
ACS materials letters |
Abbreviated Journal |
ACS Materials Lett. |
| Volume |
2 |
Issue |
9 |
Pages |
1246-1250 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000571390700022 |
Publication Date |
2020-09-08 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2639-4979 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
9 |
Open Access |
OpenAccess |
| Notes |
Financial support is acknowledged from the European Commission under the Horizon 2020 Programme, by means of Grant Agreement No. 731019 (EUSMI), the ERC Consolidator Grant (No. 815128) (REALNANO), and the ERC Advanced Grant (No. 787510) (4DbioSERS). W.A. acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA), under the EU’s Horizon 2020 program (Grant 797153, SOPMEN). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720).; sygma |
Approved |
Most recent IF: NA |
| Call Number |
EMAT @ emat @c:irua:171980 |
Serial |
6439 |
| Permanent link to this record |
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| |
| Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
| Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
12 |
Issue |
|
Pages |
17354-17361 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000563481700017 |
Publication Date |
2020-08-07 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
|
| Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
| Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
| Permanent link to this record |
| |
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| |
| Author |
van Loon, A.; Noble, P.; de Man, D.; Alfeld, M.; Callewaert, T.; van der Snickt, G.; Janssens, K.; Dik, J. |
| Title |
The role of smalt in complex pigment mixtures in Rembrandt'sHomer1663: combining MA-XRF imaging, microanalysis, paint reconstructions and OCT |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Heritage science |
Abbreviated Journal |
|
| Volume |
8 |
Issue |
1 |
Pages |
90-19 |
| Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
| Abstract |
As part of the NWO Science4ArtsREVISRembrandtproject (2012-2018), novel chemical imaging techniques were developed and applied to the study of Rembrandt's late experimental painting technique (1651-1669). One of the unique features in his late paintings is his abundant use of smalt: a blue cobalt glass pigment that he often combined with organic lake pigments, earth pigments and blacks. Since most of these smalt-containing paints have discolored over time, we wanted to find out more about how these paintings may have originally looked, and what the role of smalt was in his paint. This paper reports on the use of smalt in complex pigment mixtures in Rembrandt'sHomer(1663), Mauritshuis, The Hague. Macroscopic X-ray fluorescence imaging (MA-XRF) assisted by computational analysis, in combination with SEM-EDX analysis of paint cross-sections, provides new information about the distribution and composition of the smalt paints in the painting. Paint reconstructions were carried out to investigate the effect of different percentages of smalt on the overall color, the drying properties, translucency and texture of the paint. Results show that the influence of (the originally blue) smalt on the intended color of the paint of theHomeris minimal. However, in mixtures with high percentages of smalt, or when combined with more transparent pigments, it was concluded that the smalt did produce a cooler and darker paint. It was also found that the admixture of opaque pigments reduced the translucent character of the smalt. The drying tests show that the paints with (cobalt-containing) smalt dried five times faster compared to those with glass (without cobalt). Most significantly, the texture of the paint was strongly influenced by adding smalt, creating a more irregular surface topography with clearly pronounced brushstrokes. Optical coherence tomography (OCT) was used as an additional tool to reveal differences in translucency and texture between the different paint reconstructions. In conclusion, this study confirmed earlier assumptions that Rembrandt used substantial amounts of smalt in his late paintings, not for its blue color, but to give volume and texture to his paints, to deepen their colors and to make them dry faster. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000565893700001 |
Publication Date |
2020-09-04 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7445 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.5 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.5; 2020 IF: NA |
| Call Number |
UA @ admin @ c:irua:171995 |
Serial |
8659 |
| Permanent link to this record |
| |
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| |
| Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
| Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
| Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000569375400061 |
Publication Date |
2020-08-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.7 |
Times cited |
35 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
| Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
| Permanent link to this record |
| |
|
| |
| Author |
Wang, D.; Dasgupta, T.; van der Wee, E.B.; Zanaga, D.; Altantzis, T.; Wu, Y.; Coli, G.M.; Murray, C.B.; Bals, S.; Dijkstra, M.; van Blaaderen, A. |
| Title |
Binary icosahedral clusters of hard spheres in spherical confinement |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Nature Physics |
Abbreviated Journal |
Nat Phys |
| Volume |
|
Issue |
|
Pages |
1-9 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
The influence of geometry on the local and global packing of particles is important to many fundamental and applied research themes, such as the structure and stability of liquids, crystals and glasses. Here we show by experiments and simulations that a binary mixture of hard-sphere-like nanoparticles crystallizing into a MgZn(2)Laves phase in bulk spontaneously forms icosahedral clusters in slowly drying droplets. Using advanced electron tomography, we are able to obtain the real-space coordinates of all the spheres in the icosahedral clusters of up to about 10,000 particles. The local structure of 70-80% of the particles became similar to that of the MgCu(2)Laves phase. These observations are important for photonic applications. In addition, we observed in simulations that the icosahedral clusters nucleated away from the spherical boundary, which is distinctly different from that of the single species clusters. Our findings open the way for particle-level studies of nucleation and growth of icosahedral clusters, and of binary crystallization. The authors investigate out-of-equilibrium crystallization of a binary mixture of sphere-like nanoparticles in small droplets. They observe the spontaneous formation of an icosahedral structure with stable MgCu(2)phases, which are promising for photonic applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000564497300002 |
Publication Date |
2020-08-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1745-2473; 1745-2481 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
19.6 |
Times cited |
38 |
Open Access |
OpenAccess |
| Notes |
; D.W., E.B.v.d.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union's Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. T.D. and M. D. acknowledge financial support from the Industrial Partnership Programme, 'Computational Sciences for Energy Research' (grant number 13CSER025), of the Netherlands Organization for Scientific Research (NWO), which was co-financed by Shell Global Solutions International BV G.M.C. was also financially supported by NWO. S.B. acknowledges financial support from ERC Consolidator Grant Number 815128 REALNANO. T.A. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). C.B.M. and Y.W. acknowledge support for materials synthesis from the Office of Naval Research Multidisciplinary University Research Initiative Award ONR N00014-18-1-2497. G. A. Blab is gratefully acknowledged for 3D printing numerous truncated tetrahedra, which increased our understanding of the connection between the binary icosahedral cluster and Laves phase structures. N. Tasios is sincerely thanked for providing the code for the diffraction pattern calculation. M. Hermes is sincerely thanked for providing interactive views of the structures in this work. We thank G. van Tendeloo, M. Engel, J. Wang, S. Dussi, L. Filion, E. Boattini, S. Paliwal, N. Tasios, B. van der Meer, I. Lobato, J. Wu and L. Laurens for fruitful discussions. We acknowledge the EM Square centre at Utrecht University for the access to the microscopes. ; sygma |
Approved |
Most recent IF: 19.6; 2020 IF: 22.806 |
| Call Number |
UA @ admin @ c:irua:172044 |
Serial |
6460 |
| Permanent link to this record |
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| |
| Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
| Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
| Volume |
10 |
Issue |
53 |
Pages |
31894-31900 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000565206400027 |
Publication Date |
2020-09-02 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
| Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
| Permanent link to this record |
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| |
| Author |
Gropp, C.; Canossa, S.; Wuttke, S.; Gándara, F.; Li, Q.; Gagliardi, L.; Yaghi, O.M. |
| Title |
Standard Practices of Reticular Chemistry |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Acs Central Science |
Abbreviated Journal |
Acs Central Sci |
| Volume |
6 |
Issue |
8 |
Pages |
1255-1273 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Since 1995 when the first of metal−organic frameworks was crystallized with the strong bond approach, where metal ions are joined by charged organic linkers exemplified by carboxylates, followed by proof of their porosity in 1998 and ultrahigh porosity in 1999, a revolution in the development of their chemistry has ensued. This is being reinforced by the discovery of two- and three-dimensional covalent organic frameworks in 2005 and 2007. Currently, the chemistry of such porous, crystalline frameworks is collectively referred to as reticular chemistry, which is being practiced in over 100 countries. The involvement of researchers from various backgrounds and fields, and the vast scope of this chemistry and its societal applications, necessitate articulating the “Standard Practices of Reticular Chemistry”. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000566668400005 |
Publication Date |
2020-08-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2374-7943 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
18.2 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
S.C. acknowledges the Research Foundation Flanders (FWO) for supporting his research (Project 12ZV120N). |
Approved |
Most recent IF: 18.2; 2020 IF: 7.481 |
| Call Number |
EMAT @ emat @c:irua:172057 |
Serial |
6423 |
| Permanent link to this record |
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| Author |
Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M. |
| Title |
Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
| Volume |
10 |
Issue |
52 |
Pages |
31261-31270 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000566579400025 |
Publication Date |
2020-08-24 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.9 |
Times cited |
1 |
Open Access |
OpenAccess |
| Notes |
Vlaamse regering, Hercules Fund ; Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja, III 45006 ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Ministerio de Ciencia, Innovación y Universidades; Universiteit Antwerpen, GOA project Solarpaint ; F.R.S.-FNRS, PDR project PROMOSPAN ; Consejo Superior de Investigaciones Cientificas; University of Liège, ARC project AIMED ; Ministry of Education, Science and Sport, M.ERA-NET project SIOX ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
| Call Number |
EMAT @ emat @c:irua:172059 |
Serial |
6416 |
| Permanent link to this record |
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| Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
| Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
6 |
Pages |
060503 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000562320700001 |
Publication Date |
2020-08-25 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
|
| Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
| Permanent link to this record |
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| Author |
Wang, J.; Andelkovic, M.; Wang, G.; Peeters, F.M. |
| Title |
Molecular collapse in graphene: Sublattice symmetry effect |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
6 |
Pages |
064108-8 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Atomic collapse can be observed in graphene because of its large “effective” fine structure constant, which enables this phenomenon to occur for an impurity charge as low as Z(c) similar to 1-2. Here we investigate the effect of the sublattice symmetry on molecular collapse in two spatially separated charge tunable vacancies, which are located on the same (A-A type) or different (A-B type) sublattices. We find that the broken sublattice symmetry: (1) does not affect the location of the main bonding and antibonding molecular collapse peaks, (2) but shifts the position of the satellite peaks, because they are a consequence of the breaking of the local sublattice symmetry, and (3) there are vacancy characteristic collapse peaks that only occur for A-B type vacancies, which can be employed to distinguish them experimentally from the A-A type. As the charge, energy, and separation distance increase, the additional collapse features merge with the main molecular collapse peaks. We show that the spatial distribution around the vacancy site of the collapse states allows us to differentiate the molecular from the frustrated collapse. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000562320700002 |
Publication Date |
2020-08-25 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
3 |
Open Access |
|
| Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. 61874038 and No. 61704040), National Key R&D Program Grant 2018YFE0120000, the scholarship from China Scholarship Council (CSC: 201908330548), and TRANS2DTMD FlagEra project. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:172065 |
Serial |
6562 |
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| Author |
Chaves, A.; Azadani, J.G.; Alsalman, H.; da Costa, D.R.; Frisenda, R.; Chaves, A.J.; Song, S.H.; Kim, Y.D.; He, D.; Zhou, J.; Castellanos-Gomez, A.; Peeters, F.M.; Liu, Z.; Hinkle, C.L.; Oh, S.-H.; Ye, P.D.; Koester, S.J.; Lee, Y.H.; Avouris, P.; Wang, X.; Low, T. |
| Title |
Bandgap engineering of two-dimensional semiconductor materials |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
1 |
Pages |
29-21 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Semiconductors are the basis of many vital technologies such as electronics, computing, communications, optoelectronics, and sensing. Modern semiconductor technology can trace its origins to the invention of the point contact transistor in 1947. This demonstration paved the way for the development of discrete and integrated semiconductor devices and circuits that has helped to build a modern society where semiconductors are ubiquitous components of everyday life. A key property that determines the semiconductor electrical and optical properties is the bandgap. Beyond graphene, recently discovered two-dimensional (2D) materials possess semiconducting bandgaps ranging from the terahertz and mid-infrared in bilayer graphene and black phosphorus, visible in transition metal dichalcogenides, to the ultraviolet in hexagonal boron nitride. In particular, these 2D materials were demonstrated to exhibit highly tunable bandgaps, achieved via the control of layers number, heterostructuring, strain engineering, chemical doping, alloying, intercalation, substrate engineering, as well as an external electric field. We provide a review of the basic physical principles of these various techniques on the engineering of quasi-particle and optical bandgaps, their bandgap tunability, potentials and limitations in practical realization in future 2D device technologies. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000565588500001 |
Publication Date |
2020-08-24 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2397-7132 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
604 |
Open Access |
|
| Notes |
; Discussions and interactions with D.R. Reichman, F. Tavazza, N.M.R. Peres, and K. Choudhary are gratefully acknowledged. A.C. acknowledges financial support by CNPq, through the PRONEX/FUNCAP and PQ programs. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement No. 755655, ERCStG 2017 project 2D-TOPSENSE). Computational support from the Minnesota Supercomputing Institute (MSI) and EU Graphene Flagship funding (Grant Graphene Core 2, 785219) is acknowledged. R.F. acknowledges support from the Netherlands Organization for Scientific Research (NWO) through the research program Rubicon with project number 680-50-1515. D.H., J.Z., and X.W. acknowledge support by National Natural Science Foundation of China 61734003, 61521001, 61704073, 51861145202, and 61851401, and National Key Basic Research Program of China 2015CB921600 and 2018YFB2200500. J.Z. and Z.L. acknowledge support by RG7/18, MOE2017-T2-2-136, MOE2018-T3-1-002, and A*Star QTE program. S.H.S. and Y.H.L. acknowledge the support from IBS-R011-D1. Y.D.K. is supported by Samsung Research and Incubation Funding Center of Samsung Electronics under Project Number SRFC-TB1803-04. S.J.K acknowledges financial support by the National Science Foundation (NSF), under award DMR-1921629. T.L. and J.G.A. acknowledge funding support from NSF/DMREF under Grant Agreement No. 1921629. S.-H.O. acknowledges support from the U.S. National Science Foundation (NSF ECCS 1809723) and Samsung Global Research Outreach (GRO) project. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:172069 |
Serial |
6459 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
| Title |
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
| Volume |
10 |
Issue |
51 |
Pages |
30398-30405 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000561344000009 |
Publication Date |
2020-08-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
| Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
| Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
| Volume |
10 |
Issue |
46 |
Pages |
27743-27751 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000553911800053 |
Publication Date |
2020-07-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
| Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
| Permanent link to this record |
| |
|
| |
| Author |
Milagres de Oliveira, T.; Albrecht, W.; González-Rubio, G.; Altantzis, T.; Lobato Hoyos, I.P.; Béché, A.; Van Aert, S.; Guerrero-Martínez, A.; Liz-Marzán, L.M.; Bals, S. |
| Title |
3D Characterization and Plasmon Mapping of Gold Nanorods Welded by Femtosecond Laser Irradiation |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
| Volume |
14 |
Issue |
|
Pages |
acsnano.0c02610 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
Ultrafast laser irradiation can induce morphological and structural changes in plasmonic nanoparticles. Gold nanorods (Au NRs), in particular, can be welded together upon irradiation with femtosecond laser pulses, leading to dimers and trimers through the formation of necks between individual nanorods. We used electron tomography to determine the 3D (atomic) structure at such necks for representative welding geometries and to characterize the induced defects. The spatial distribution of localized surface plasmon modes for different welding configurations was assessed by electron energy loss spectroscopy. Additionally, we were able to directly compare the plasmon line width of single-crystalline and welded Au NRs with single defects at the same resonance energy, thus making a direct link between the structural and plasmonic properties. In this manner, we show that the occurrence of (single) defects results in significant plasmon broadening. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000586793400016 |
Publication Date |
2020-08-19 |
| 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 |
17.1 |
Times cited |
25 |
Open Access |
OpenAccess |
| Notes |
This project has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants #815128 – REALNANO and #770887 – PICOMETRICS). The authors gratefully acknowledge funding from the Research Foundation Flanders (FWO, Belgium) through project funding G.0381.16N and G.0267.18N. W.A. acknowledges an Individual Fellowship funded by the Marie 27 Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 797153, SOPMEN). G.G.-R. acknowledge receipt of FPI Fellowship from the Spanish MINECO. This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00 and MAT2017-86659-R) and the Madrid Regional Government (Grant P2018/NMT-4389). A.B. acknowledges funding from FWO project G093417N and from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720); Comunidad de Madrid, P2018/NMT-4389 ; Ministerio de Ciencia, Innovación y Universidades, MAT2017-86659-R RTI2018-095844-B-I00 ; Ministerio de Economía y Competitividad; H2020 Marie Sklodowska-Curie Actions, 797153 ; Fonds Wetenschappelijk Onderzoek, G.0267.18N G.0381.16N G093417N ; H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 770887 815128 ; Agencia Estatal de Investigación, Ministerio de Ciencia, Innovación y Universidades, MDM-2017-0720 ; sygma |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
| Call Number |
EMAT @ emat @c:irua:172440 |
Serial |
6426 |
| Permanent link to this record |
| |
|
| |
| Author |
Pennycook, T.J.; Martinez, G.T.; O'Leary, C.M.; Yang, H.; Nellist, P.D. |
| Title |
Efficient Phase Contrast Imaging via Electron Ptychography, a Tutorial |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
| Volume |
25 |
Issue |
S2 |
Pages |
2684-2685 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
|
Publication Date |
2019-08-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1431-9276 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
EMAT @ emat @c:irua:172444 |
Serial |
6424 |
| Permanent link to this record |
| |
|
| |
| Author |
Attri, P.; Park, J.-H.; De Backer, J.; Kim, M.; Yun, J.-H.; Heo, Y.; Dewilde, S.; Shiratani, M.; Choi, E.H.; Lee, W.; Bogaerts, A. |
| Title |
Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
International Journal Of Biological Macromolecules |
Abbreviated Journal |
Int J Biol Macromol |
| Volume |
163 |
Issue |
|
Pages |
2405-2414 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, firstly we purified the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, fluorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modification/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000579839600233 |
Publication Date |
2020-09-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0141-8130 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.2 |
Times cited |
|
Open Access |
|
| Notes |
European Marie Skłodowska-Curie Individual Fellowship, 743546 ; JSPS, 20K14454 ; National Research Foundation of Korea, 2019M3A9F6021810 NRF-2017M3A9F6029753 NRF-2019M3E5D6063903 NRF-2016R1A6A3A04010213 ; Brain Korea 21; MSIT, NRF-2016K1A4A3914113 ; Hercules Foundation; Flemish Government; UA; We gratefully acknowledge the European Marie SkłodowskaCurie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. Additionally, work was supported by several grants (2019M3A9F6021810, NRF2017M3A9F6029753, NRF-2019M3E5D6063903 to W. Lee), Basic Science Research Program (NRF-2016R1A6A3A04010213 to J.H. Yun) through the National Research Foundation of Korea and in part by the Brain Korea 21 (BK21) PLUS program (J.H.P.). EHC is thankful to National Research Foundation (NRF) of Korea, funded by the Korea government (MSIT) under the grant number (NRF2016K1A4A3914113). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. |
Approved |
Most recent IF: 8.2; 2020 IF: 3.671 |
| Call Number |
PLASMANT @ plasmant @c:irua:172451 |
Serial |
6419 |
| Permanent link to this record |
| |
|
| |
| Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
| Title |
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
171 |
Issue |
|
Pages |
806-813 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000598371500084 |
Publication Date |
2020-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 |
Approved |
Most recent IF: 6.337 |
| Call Number |
PLASMANT @ plasmant @c:irua:172452 |
Serial |
6421 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
| Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
153 |
Issue |
11 |
Pages |
114118 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
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Editor |
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| Language |
|
Wos |
000574665600004 |
Publication Date |
2020-09-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.4 |
Times cited |
|
Open Access |
|
| Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). 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. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
| Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
| Permanent link to this record |
| |
|
| |
| Author |
Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. |
| Title |
On the kinetics and equilibria of plasma-based dry reforming of methane |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| Volume |
405 |
Issue |
|
Pages |
126630 |
| Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma reactors are interesting for gas-based chemical conversion but the fundamental relation between the plasma chemistry and selected conditions remains poorly understood. Apparent kinetic parameters for the loss and formation processes of individual components of gas conversion processes, can however be extracted by performing experiments in an extended residence time range (2–75 s) and fitting the gas composition to a firstorder kinetic model of the evolution towards partial chemical equilibrium (PCE). We specifically investigated the differences in kinetic characteristics and PCE state of the CO2 dissociation and CH4 reforming reactions in a dielectric barrier discharge reactor (DBD), how these are mutually affected when combining both gases in the dry reforming of methane (DRM) reaction, and how they change when a packing material (non-porous SiO2) is added to the reactor. We find that CO2 dissociation is characterized by a comparatively high reaction rate of 0.120 s−1 compared to CH4 reforming at 0.041 s−1; whereas CH4 reforming reaches higher equilibrium conversions, 82% compared to 53.6% for CO2 dissociation. Combining both feed gases makes the DRM reaction to proceed at a relatively high rate (0.088 s−1), and high conversion (75.4%) compared to CO2 dissociation, through accessing new chemical pathways between the products of CO2 and CH4. The addition of the packing material can also distinctly influence the conversion rate and position of the equilibrium, but its precise effect depends strongly on the gas composition. Comparing different CO2:CH4 ratios reveals the delicate balance of the combined chemistry. CO2 drives the loss reactions in DRM, whereas CH4 in the mixture suppresses back reactions. As a result, our methodology provides some of the insight necessary to systematically tune the conversion process. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000621197700003 |
Publication Date |
2020-08-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.216 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; grant number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. |
Approved |
Most recent IF: 6.216 |
| Call Number |
PLASMANT @ plasmant @c:irua:172458 |
Serial |
6411 |
| Permanent link to this record |
| |
|
| |
| Author |
Wang, J.; Gauquelin, N.; Huijben, M.; Verbeeck, J.; Rijnders, G.; Koster, G. |
| Title |
Metal-insulator transition of SrVO 3 ultrathin films embedded in SrVO 3 / SrTiO 3 superlattices |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
| Volume |
117 |
Issue |
13 |
Pages |
133105 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The metal-insulator transition (MIT) in strongly correlated oxides is a topic of great interest for its potential applications, such as Mott field effect transistors and sensors. We report that the MIT in high quality epitaxial SrVO3 (SVO) thin films is present as the film thickness is reduced, lowering the dimensionality of the system, and electron-electron correlations start to become the dominant interactions. The critical thickness of 3 u.c is achieved by avoiding effects due to off-stoichiometry using optimal growth conditions and excluding any surface effects by a STO capping layer. Compared to the single SVO thin films, conductivity enhancement in SVO/STO superlattices is observed. This can be explained by the interlayer coupling effect between SVO sublayers in the superlattices. Magnetoresistance and Hall measurements indicate that the dominant driving force of MIT is the electron–electron interaction. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000577126100001 |
Publication Date |
2020-09-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-6951 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4 |
Times cited |
8 |
Open Access |
OpenAccess |
| Notes |
Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 13HTSM01 ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
| Call Number |
EMAT @ emat @c:irua:172461 |
Serial |
6415 |
| Permanent link to this record |
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| Author |
Groenendijk, D.J.; Autieri, C.; van Thiel, T.C.; Brzezicki, W.; Hortensius, J.R.; Afanasiev, D.; Gauquelin, N.; Barone, P.; van den Bos, K.H.W.; van Aert, S.; Verbeeck, J.; Filippetti, A.; Picozzi, S.; Cuoco, M.; Caviglia, A.D. |
| Title |
Berry phase engineering at oxide interfaces |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
|
Abbreviated Journal |
Phys. Rev. Research |
| Volume |
2 |
Issue |
2 |
Pages |
023404 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Three-dimensional strontium ruthenate (SrRuO3) is an itinerant ferromagnet that features Weyl points acting as sources of emergent magnetic fields, anomalous Hall conductivity, and unconventional spin dynamics. Integrating SrRuO3 in oxide heterostructures is potentially a novel route to engineer emergent electrodynamics, but its electronic band topology in the two-dimensional limit remains unknown. Here we show that ultrathin SrRuO3 exhibits spin-polarized topologically nontrivial bands at the Fermi energy. Their band anticrossings show an enhanced Berry curvature and act as competing sources of emergent magnetic fields. We control their balance by designing heterostructures with symmetric (SrTiO3/SrRuO3/SrTiO3 and SrIrO3/SrRuO3/SrIrO3) and asymmetric interfaces (SrTiO3/SrRuO3/SrIrO3). Symmetric structures exhibit an interface-tunable single-channel anomalous Hall effect, while ultrathin SrRuO3 embedded in asymmetric structures shows humplike features consistent with multiple Hall contributions. The band topology of two-dimensional SrRuO3 proposed here naturally accounts for these observations and harmonizes a large body of experimental results. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
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Wos |
000603642700008 |
Publication Date |
2020-06-25 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
|
| ISSN |
2643-1564 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
58 |
Open Access |
OpenAccess |
| Notes |
Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Fonds Wetenschappelijk Onderzoek; European Research Council; Horizon 2020, 677458 770887 731473 ; Fondazione Cariplo, 2013-0726 ; Narodowe Centrum Nauki, 2016/23/B/ST3/00839 ; Fundacja na rzecz Nauki Polskiej; Universiteit Antwerpen; Vlaamse regering; |
Approved |
Most recent IF: NA |
| Call Number |
EMAT @ emat @c:irua:172462 |
Serial |
6401 |
| Permanent link to this record |
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| |
| Author |
Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. |
| Title |
Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Nuclear Materials |
Abbreviated Journal |
J Nucl Mater |
| Volume |
541 |
Issue |
|
Pages |
152403 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000575165800006 |
Publication Date |
2020-08-06 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. |
Approved |
Most recent IF: 3.1; 2020 IF: 2.048 |
| Call Number |
EMAT @ emat @c:irua:172464 |
Serial |
6402 |
| Permanent link to this record |
