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Author |
Wang, J.; Andelkovic, M.; Wang, G.; Peeters, F.M. |
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Title |
Molecular collapse in graphene: Sublattice symmetry effect |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue  |
6 |
Pages |
064108-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000562320700002 |
Publication Date |
2020-08-25 |
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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 |
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Impact Factor |
3.7 |
Times cited |
3 |
Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:172065 |
Serial |
6562 |
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Author |
Griffin, E.; Mogg, L.; Hao, G.-P.; Kalon, G.; Bacaksiz, C.; Lopez-Polin, G.; Zhou, T.Y.; Guarochico, V.; Cai, J.; Neumann, C.; Winter, A.; Mohn, M.; Lee, J.H.; Lin, J.; Kaiser, U.; Grigorieva, I., V; Suenaga, K.; Ozyilmaz, B.; Cheng, H.-M.; Ren, W.; Turchanin, A.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
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Title |
Proton and Li-Ion permeation through graphene with eight-atom-ring defects |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
Issue |
6 |
Pages |
7280-7286 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries, and Stone-Wales defects are predicted to enhance graphene's proton permeability and may even allow small ions through, whereas larger species such as gas molecules should remain blocked. These expectations have so far remained untested in experiment. Here, we show that atomically thin carbon films with a high density of atomic-scale defects continue blocking all molecular transport, but their proton permeability becomes similar to 1000 times higher than that of defect-free graphene. Lithium ions can also permeate through such disordered graphene. The enhanced proton and ion permeability is attributed to a high density of eight-carbon-atom rings. The latter pose approximately twice lower energy barriers for incoming protons compared to that of the six-atom rings of graphene and a relatively low barrier of similar to 0.6 eV for Li ions. Our findings suggest that disordered graphene could be of interest as membranes and protective barriers in various Li-ion and hydrogen technologies. |
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Wos |
000543744100086 |
Publication Date |
2020-05-19 |
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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 |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
53 |
Open Access |
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Notes |
; The work was supported by the Lloyd's Register Foundation, EPSRC-EP/N010345/1, the European Research Council, the Graphene Flagship, the Deutsche Forschungsgemeinschaft project TRR 234 “CataLight” (Project B7, Grant No. 364549901), and the research infrastructure Grant No. INST 275/25 7-1 FUGG. E.G. and L.M. acknowledge the EPSRC NowNANO programme for funding. ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:170708 |
Serial |
6586 |
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Author |
Reguera, J.; Flora, T.; Winckelmans, N.; Rodriguez-Cabello, J.C.; Bals, S. |
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Title |
Self-assembly of Janus Au:Fe₃O₄ branched nanoparticles. From organized clusters to stimuli-responsive nanogel suprastructures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanoscale Advances |
Abbreviated Journal |
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Volume |
2 |
Issue |
6 |
Pages |
2525-2530 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Janus nanoparticles offer enormous possibilities through a binary selective functionalization and dual properties. Their self-assembly has attracted strong interest due to their potential as building blocks to obtain molecular colloids, supracrystals and well-organized nanostructures that can lead to new functionalities. However, this self-assembly has been focused on relatively simple symmetrical morphologies, while for complex nanostructures this process has been unexplored. Here, we study the assembly of plasmonic-magnetic Janus nanoparticles with a branched (nanostar) – sphere morphology. The branched morphology enhances their plasmonic properties in the near-infrared region and therefore their applicability, but at the same time constrains their self-assembly capabilities to obtain more organized or functional suprastructures. We describe the self-assembly of these nanoparticles after amphiphilic functionalization. The role of the nanoparticle branching, as well as the size of the polymer-coating, is explored. We show how the use of large molecular weight stabilizing polymers can overcome the anisotropy of the nanoparticles producing a change in the morphology from small clusters to larger quasi-cylindrical nanostructures. Finally, the Janus nanoparticles are functionalized with a thermo-responsive elastin-like recombinamer. These nanoparticles undergo reversible self-assembly in the presence of free polymer giving rise to nanoparticle-stabilized nanogel-like structures with controlled size, providing the possibility to expand their applicability to multi-stimuli controlled self-assembly. |
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Wos |
000543283200032 |
Publication Date |
2020-04-22 |
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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 |
2516-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.7 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
; J. R. acknowledges the.nancial support of Basque Country Elkartek-KK-2019/ 00101. T. F. and J. C. R-C acknowledge the funding from the European Commission (NMP-2014-646075), the Spanish Government (PCIN-2015-010 (FunBioPlas), MAT2016-78903-R), Junta de Castilla y Leon (VA317P18) and Centro en Red de Medicina Regenerativa y Terapia Celular de Castilla y Leon. ; |
Approved |
Most recent IF: 4.7; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:170773 |
Serial |
6600 |
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Author |
Zhang, L.; Zhang, Y.-Y.; Zha, G.-Q.; Milošević, M.V.; Zhou, S.-P. |
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Title |
Skyrmionic chains and lattices in s plus id superconductors |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
6 |
Pages |
064501 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report characteristic vortex configurations in s + id superconductors with time-reversal symmetry breaking, exposed to magnetic field. A vortex in the s + id state tends to have an opposite phase winding between s- and d-wave condensates. We find that this peculiar feature together with the competition between s- and d-wave symmetry results in three distinct classes of vortical configurations. When either s or d condensate absolutely dominates, vortices form a conventional lattice. However, when one condensate is relatively dominant, vortices organize in chains that exhibit skyrmionic character, separating the chiral components of the s +/- id order parameter into domains within and outside the chain. Such skyrmionic chains are found stable even at high magnetic field. When s and d condensates have comparable strength, vortices split cores in two chiral components to form full-fledged skyrmions, i.e., coreless topological structures with an integer topological charge, organized in a lattice. We provide characteristic magnetic field distributions of all states, enabling their identification in, e.g., scanning Hall probe and scanning SQUID experiments. These unique vortex states are relevant for high-T-c cuprate and iron-based superconductors, where the relative strength of competing pairing symmetries is expected to be tuned by temperature and/or doping level, and can help distinguish s + is and s + id superconducting phases. |
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Wos |
000510745600005 |
Publication Date |
2020-02-03 |
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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 |
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Impact Factor |
3.7 |
Times cited |
7 |
Open Access |
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Notes |
; The authors acknowledge useful discussions with Yong-Ping Zhang. This research was supported by the National Natural Science Foundation of China under Grants No. 61571277 and No. 61771298. L.-F.Z. and M.V.M. acknowledge support from Research Foundation-Flanders (FWO-Vlaanderen). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:166507 |
Serial |
6605 |
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Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
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Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
6 |
Pages |
060503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000562320700001 |
Publication Date |
2020-08-25 |
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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 |
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Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
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Author |
Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. |
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Title |
Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
13 |
Issue |
6 |
Pages |
064046-64049 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires. |
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Wos |
000540915800003 |
Publication Date |
2020-06-19 |
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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 |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
4 |
Open Access |
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Notes |
; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:170178 |
Serial |
6641 |
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Author |
Yu, W.-B.; Hu, Z.-Y.; Jin, J.; Yi, M.; Yan, M.; Li, Y.; Wang, H.-E.; Gao, H.-X.; Mai, L.-Q.; Hasan, T.; Xu, B.-X.; Peng, D.-L.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Unprecedented and highly stable lithium storage capacity of (001) faceted nanosheet-constructed hierarchically porous TiO₂/rGO hybrid architecture for high-performance Li-ion batteries |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
National Science Review |
Abbreviated Journal |
Natl Sci Rev |
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Volume |
7 |
Issue |
6 |
Pages |
1046-1058 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Active crystal facets can generate special properties for various applications. Herein, we report a (001) faceted nanosheet-constructed hierarchically porous TiO2/rGO hybrid architecture with unprecedented and highly stable lithium storage performance. Density functional theory calculations show that the (001) faceted TiO2 nanosheets enable enhanced reaction kinetics by reinforcing their contact with the electrolyte and shortening the path length of Li+ diffusion and insertion-extraction. The reduced graphene oxide (rGO) nanosheets in this TiO2/rGO hybrid largely improve charge transport, while the porous hierarchy at different length scales favors continuous electrolyte permeation and accommodates volume change. This hierarchically porous TiO2/rGO hybrid anode material demonstrates an excellent reversible capacity of 250 mAh g(-1) at 1 C (1 C = 335 mA g(-1)) at a voltage window of 1.0-3.0 V. Even after 1000 cycles at 5 C and 500 cycles at 10 C, the anode retains exceptional and stable capacities of 176 and 160 mAh g(-1), respectively. Moreover, the formed Li2Ti2O4 nanodots facilitate reversed Li+ insertion-extraction during the cycling process. The above results indicate the best performance of TiO2-based materials as anodes for lithium-ion batteries reported in the literature. |
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Wos |
000544175300013 |
Publication Date |
2020-02-16 |
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Series Editor |
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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 |
2095-5138 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
20.6 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by the National Key R&D Program of China (2016YFA0202602 and 2016YFA0202603), the National Natural Science Foundation of China (U1663225) and Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52). ; |
Approved |
Most recent IF: 20.6; 2020 IF: 8.843 |
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Call Number |
UA @ admin @ c:irua:170776 |
Serial |
6648 |
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Author |
Newsome, G.A.; Kavich, G.; Alvarez-Martin, A. |
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Title |
Interface for reproducible, multishot direct analysis of solid-phase microextraction samples |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
92 |
Issue |
6 |
Pages |
4182-4186 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
An enclosed interface that joins a direct analysis in real time (DART) probe, solid-phase microextraction (SPME) fiber, and the inlet of a high-resolution mass spectrometer is described. Unlike other systems to couple SPME sampling to ambient mass spectrometry, the interface is able to perform discrete analyses on different areas of a single SPME fiber device for up to three technical replicate measurements of one sampling event. Inlet flow speed and desorption temperature are optimized, and reproducibility is demonstrated between replicate analyses on the same derivatized SPME fiber and with sequential fiber sampling events, yielding analyte measurement center of variance (CV) from 3 to 6%. Conditioning is also performed with the enclosed DART. The interface is a straightforward addition to commercially available technologies, and machine diagrams for custom components operated with SPME/DART/MS equipment are included. |
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Wos |
000526563900004 |
Publication Date |
2020-02-07 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:181926 |
Serial |
8113 |
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Author |
Kummamuru, N.B.; Eimer, D.A.; Idris, Z. |
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Title |
Viscosity measurement and correlation of unloaded and CO₂-loaded aqueous solutions of N-methyldiethanolamine + 2-amino-2-methyl-1-propanol |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Chemical And Engineering Data |
Abbreviated Journal |
J Chem Eng Data |
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Volume |
65 |
Issue |
6 |
Pages |
3072-3078 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
This work contributes to new and complementary experimental viscosity data for blended amine mixtures of aqueous N-methyldiethanolamine + 2-amino-2-methyl-1-propanol (MDEA + AMP) solutions with and without CO2 at different temperatures and mass fractions. For the unloaded MDEA + AMP solutions, measurements were conducted with total amine mass fractions ranging from 0.30 to 0.60. In the case of CO2-loaded aqueous MDEA + AMP solutions, experiments were performed at CO2 loadings ranging from 0.11 to 0.80. Proposed correlations were used to represent viscosity at the unloaded and CO2-loaded solutions within experimental uncertainty. |
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Place of Publication |
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Wos |
000541740100016 |
Publication Date |
2020-05-18 |
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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 |
0021-9568; 1520-5134 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.6 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.6; 2020 IF: 2.323 |
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Call Number |
UA @ admin @ c:irua:180363 |
Serial |
8737 |
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Author |
Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E. |
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Title |
Defect-directed growth of symmetrically branched metal nanocrystals |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Angewandte Chemie-International Edition |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
59 |
Issue |
59 |
Pages |
943-950 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near-field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single-crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs. |
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Wos |
000498760200001 |
Publication Date |
2019-11-13 |
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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 |
1433-7851; 0570-0833 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
23 |
Open Access |
OpenAccess |
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Notes |
; The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi), Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Structure Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E.B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding to S.E.S. from the U.S. National Science Foundation (award numbers: 1602476 and 1904499) and Research Corporation for Scientific Advancement (2017 Frontiers in Research Excellence and Discovery Award) as well as to S.B. from the European Union's Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO). ; sygma |
Approved |
Most recent IF: 16.6; 2020 IF: 11.994 |
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Call Number |
UA @ admin @ c:irua:165124 |
Serial |
6293 |
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Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
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Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
10 |
Issue |
53 |
Pages |
31894-31900 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000565206400027 |
Publication Date |
2020-09-02 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
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Author |
Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M. |
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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 |
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| |
Volume |
10 |
Issue |
52 |
Pages |
31261-31270 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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. |
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Wos |
000566579400025 |
Publication Date |
2020-08-24 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
1 |
Open Access |
OpenAccess |
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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 |
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Call Number |
EMAT @ emat @c:irua:172059 |
Serial |
6416 |
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Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
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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 |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
10 |
Issue |
51 |
Pages |
30398-30405 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000561344000009 |
Publication Date |
2020-08-17 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
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Author |
Silva, F.C.O.; Menezes, R.M.; Cabral, L.R.E.; de Souza Silva, C.C. |
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Title |
Formation and stability of conformal spirals in confined 2D crystals |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
32 |
Issue |
50 |
Pages |
505401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the ground-state and dynamical properties of nonuniform two-dimensional (2D) clusters of long-range interacting particles. We demonstrate that, when the confining external potential is designed to produce an approximate 1/ r 2 density profile, the particles crystallize into highly ordered structures featuring spiral crystalline lines. Despite the strong inhomogeneity of the observed configurations, most of them are characterized by small density of topological defects, typical of conformal crystals, and the net topological charge induced by the simply-connected geometry of the system is concentrated near the cluster center. These crystals are shown to be robust with respect to thermal fluctuations up to a certain threshold temperature, above which the net charge is progressively redistributed from the center to the rest of the system and the topological order is lost. The crystals are also resilient to the shear stress produced by a small nonuniform azimuthal force field, rotating as a rigid body (RB). For larger forces, topological defects proliferate and the RB rotation gives place to plastic flow. |
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Wos |
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Publication Date |
2020-08-19 |
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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 |
0953-8984 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
2.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:191093 |
Serial |
7978 |
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Author |
Uytdenhouwen, Y.; Meynen, V.; Cool, P.; Bogaerts, A. |
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Title |
The Potential Use of Core-Shell Structured Spheres in a Packed-Bed DBD Plasma Reactor for CO2 Conversion |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
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Volume |
10 |
Issue |
5 |
Pages |
530 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This work proposes to use core-shell structured spheres to evaluate whether it allows to individually optimize bulk and surface effects of a packing material, in order to optimize conversion and energy efficiency. Different core-shell materials have been prepared by spray coating, using dense spheres (as core) and powders (as shell) of SiO2, Al2O3, and BaTiO3. The materials are investigated for their performance in CO2 dissociation and compared against a benchmark consisting of a packed-bed reactor with the pure dense spheres, as well as an empty reactor. The results in terms of CO2 conversion and energy efficiency show various interactions between the core and shell material, depending on their combination. Al2O3 was found as the best core material under the applied conditions here, followed by BaTiO3 and SiO2, in agreement with their behaviour for the pure spheres. Applying a thin shell layer on the cores showed equal performance between the different shell materials. Increasing the layer thickness shifts this behaviour, and strong combination effects were observed depending on the specific material. Therefore, this method of core-shell spheres has the potential to allow tuning of the packing properties more closely to the application by designing an optimal combination of core and shell. |
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Wos |
000546007000092 |
Publication Date |
2020-05-11 |
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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 |
2073-4344 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
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Notes |
Interreg, Project EnOp ; Fonds Wetenschappelijk Onderzoek, G.0254.14N ; Universiteit Antwerpen, Project SynCO2Chem ; We want to thank Jasper Lefevre (VITO) for assistance in the development of the coating suspension for the core-shell spheres. |
Approved |
Most recent IF: 3.9; 2020 IF: 3.082 |
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Call Number |
PLASMANT @ plasmant @c:irua:169222 |
Serial |
6364 |
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Author |
Zhang, Q.-Z.; Wang, W.Z.; Thille, C.; Bogaerts, A. |
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Title |
H2S Decomposition into H2 and S2 by Plasma Technology: Comparison of Gliding Arc and Microwave Plasma |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Plasma Chemistry And Plasma Processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
40 |
Issue |
5 |
Pages |
1163-1187 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We studied hydrogen sulfide (H2S) decomposition into hydrogen (H2) and sulfur (S2) in a gliding arc plasmatron (GAP) and microwave (MW) plasma by a combination of 0D and 2D models. The conversion, energy efficiency, and plasma distribution are examined for different discharge conditions, and validated with available experiments from literature. Furthermore, a comparison is made between GAP and MW plasma. The GAP operates at atmospheric pressure, while the MW plasma experiments to which comparison is made were performed at reduced pressure. Indeed, the MW discharge region becomes very much contracted near atmospheric pressure, at the conditions under study, as revealed by our 2D model. The models predict that thermal reactions play the most important role in H2S decomposition in both plasma types. The GAP has a higher energy efficiency but lower conversion than the MW plasma at their typical conditions. When compared at the same conversion, the GAP exhibits a higher energy efficiency and lower energy cost than the MW plasma. |
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Wos |
000543012200001 |
Publication Date |
2020-06-24 |
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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 |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.6 |
Times cited |
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Open Access |
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Notes |
This work was supported by the Scientific Research Foundation from Dalian University of Technology, DUT19RC(3)045. We gratefully acknowledge T. Godfroid (Materia Nova) for sharing the experimental data about the MW plasma. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 3.6; 2020 IF: 2.355 |
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Call Number |
PLASMANT @ plasmant @c:irua:172490 |
Serial |
6409 |
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Author |
Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W. |
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Title |
2D ferromagnetism at finite temperatures under quantum scrutiny |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
117 |
Issue |
5 |
Pages |
052401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials. |
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Wos |
000559330100001 |
Publication Date |
2020-08-03 |
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Series Editor |
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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 |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:171176 |
Serial |
6445 |
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Author |
McNaughton, B.; Milošević, M.V.; Perali, A.; Pilati, S. |
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Title |
Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
101 |
Issue |
5 |
Pages |
053312 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems. |
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Wos |
000535862000014 |
Publication Date |
2020-05-28 |
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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 |
1539-3755; 1550-2376 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
15 |
Open Access |
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Notes |
; The authors thank I. Murray, G. Carleo, and F. RicciTersenghi for useful discussions. Financial support from the FAR2018 project titled “Supervised machine learning for quantum matter and computational docking” of the University of Camerino and from the Italian MIUR under Project No. PRIN2017 CEnTraL 20172H2SC4 is gratefully acknowledged. S.P. also acknowledges the CINECA award under the ISCRA initiative, for the availability of high performance computing resources and support. M.V.M. gratefully acknowledges the Visiting Professorship program at the University of Camerino that facilitated the collaboration in this work. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170244 |
Serial |
6463 |
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Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
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Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
20 |
Issue |
5 |
Pages |
3808-3818 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
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Place of Publication |
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Editor |
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Wos |
000535255300114 |
Publication Date |
2020-04-20 |
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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 |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.8 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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| |
Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
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| Permanent link to this record |
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Author |
Paterson, G.W.; Webster, R.W.H.; Ross, A.; Paton, K.A.; Macgregor, T.A.; McGrouther, D.; MacLaren, I.; Nord, M. |
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| |
Title |
Fast pixelated detectors in scanning transmission electron microscopy. part II : post-acquisition data processing, visualization, and structural characterization |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
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| |
Volume |
26 |
Issue |
5 |
Pages |
944-963 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Fast pixelated detectors incorporating direct electron detection (DED) technology are increasingly being regarded as universal detectors for scanning transmission electron microscopy (STEM), capable of imaging under multiple modes of operation. However, several issues remain around the post-acquisition processing and visualization of the often very large multidimensional STEM datasets produced by them. We discuss these issues and present open source software libraries to enable efficient processing and visualization of such datasets. Throughout, we provide examples of the analysis methodologies presented, utilizing data from a 256 x 256 pixel Medipix3 hybrid DED detector, with a particular focus on the STEM characterization of the structural properties of materials. These include the techniques of virtual detector imaging; higher-order Laue zone analysis; nanobeam electron diffraction; and scanning precession electron diffraction. In the latter, we demonstrate a nanoscale lattice parameter mapping with a fractional precision <= 6 x 10(-4) (0.06%). |
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Place of Publication |
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Editor |
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Language |
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Wos |
000576859800011 |
Publication Date |
2020-09-04 |
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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 |
1431-9276 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.8 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
; G.W.P. and M.N. were the principal authors of the fpd and pixStem libraries reported herein (details of all contributions are documented in the repositories) and have made all of these available under open source licence GPLv3 for the benefit of the community. R.W.H.W., A.R., and K.A.P. have also made contributions to the source codes in these libraries. G.W.P and M.N. have led the data acquisition and analysis, and the drafting of this manuscript. The performance of this work was mainly supported by Engineering and Physical Sciences Research Council (EPSRC) of the UK via the project “Fast Pixel Detectors: a paradigm shift in STEM imaging” (Grant No. EP/M009963/1). G.W.P. received additional support from the EPSRC under Grant No. EP/M024423/1. M.N. received additional support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 838001. R.W.H.W., A.R., K.A.P., T.A.M., D.McG., and I.M. have all contributed either through acquisition and analysis of data or through participation in the revision of the manuscript. The studentships of R.W.H.W. and T.A.M. were supported by the EPSRC Doctoral Training Partnership Grant No. EP/N509668/1. I.M. and D.McG. were supported by EPSRC Grant No. EP/M009963/1. The studentship of K.A.P. was funded entirely by the UK Science and Technology Facilities Council (STFC) Industrial CASE studentship “Next2 TEM Detection” (No. ST/ P002471/1) with Quantum Detectors Ltd. as the industrial partner. As an inventor of intellectual property related to the MERLIN detector hardware, D.McG. is a beneficiary of the license agreement between the University of Glasgow and Quantum Detectors Ltd. We thank Diamond Quantum Detectors Ltd. for Medipix3 detector support; Dr. Bruno Humbel from Okinawa Institute of Science and Technology; and Dr. Caroline Kizilyaprak from the University of Lausanne for providing the liver sample; Dr. Ingrid Hallsteinsen and Prof. Thomas Tybell from the Norwegian University of Science and Technology (NTNU) for providing the La0.7Sr0.3MnO3/LaFeO3/SrTiO3 sample shown in Figure 4; and NanoMEGAS for the loan of the DigiSTAR precession system and TopSpin acquisition software. The development of the integration of TopSpin with the Merlin readout of the Medipix3 camera has been performed with the aid of financial assistance from the EPSRC under Grant No. EP/R511705/1 and through direct collaboration between NanoMEGAS and Quantum Detectors Ltd. ; |
Approved |
Most recent IF: 2.8; 2020 IF: 1.891 |
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| |
Call Number |
UA @ admin @ c:irua:172695 |
Serial |
6519 |
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| Permanent link to this record |
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Author |
Sun, C.; Liao, X.; Xia, F.; Zhao, Y.; Zhang, L.; Mu, S.; Shi, S.; Li, Y.; Peng, H.; Van Tendeloo, G.; Zhao, K.; Wu, J. |
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Title |
High-voltage cycling induced thermal vulnerability in LiCoO₂ cathode : cation loss and oxygen release driven by oxygen vacancy migration |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
14 |
Issue |
5 |
Pages |
6181-6190 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The release of the lattice oxygen due to the thermal degradation of layered lithium transition metal oxides is one of the major safety concerns in Li-ion batteries. The oxygen release is generally attributed to the phase transitions from the layered structure to spinel and rocksalt structures that contain less lattice oxygen. Here, a different degradation pathway in LiCoO2 is found, through oxygen vacancy facilitated cation migration and reduction. This process leaves undercoordinated oxygen that gives rise to oxygen release while the structure integrity of the defect-free region is mostly preserved. This oxygen release mechanism can be called surface degradation due to the kinetic control of the cation migration but has a slow surface to bulk propagation with continuous loss of the surface cation ions. It is also strongly correlated with the high-voltage cycling defects that end up with a significant local oxygen release at low temperatures. This work unveils the thermal vulnerability of high-voltage Li-ion batteries and the critical role of the surface fraction as a general mitigating approach. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000537682300101 |
Publication Date |
2020-04-17 |
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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 |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
; C.S., X.L., and F.X. contributed equally to this work. This work was supported by the National Natural Science Foundation of China (21905169). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:170246 |
Serial |
6537 |
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| Permanent link to this record |
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Author |
Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J. |
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Title |
Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
5 |
Pages |
055001 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000588209300001 |
Publication Date |
2020-10-14 |
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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 |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:173679 |
Serial |
6545 |
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| Permanent link to this record |
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Author |
Sakarika, M.; Spanoghe, J.; Sui, Y.; Wambacq, E.; Grunert, O.; Haesaert, G.; Spiller, M.; Vlaeminck, S.E. |
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Title |
Purple non-sulphur bacteria and plant production: benefits for fertilization, stress resistance and the environment |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Microbial biotechnology |
Abbreviated Journal |
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| |
Volume |
13 |
Issue |
5 |
Pages |
1336-1365 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Purple non-sulphur bacteria (PNSB) are phototrophic microorganisms, which increasingly gain attention in plant production due to their ability to produce and accumulate high-value compounds that are beneficial for plant growth. Remarkable features of PNSB include the accumulation of polyphosphate, the production of pigments and vitamins and the production of plant growth-promoting substances (PGPSs). Scattered case studies on the application of PNSB for plant cultivation have been reported for decades, yet a comprehensive overview is lacking. This review highlights the potential of using PNSB in plant production, with emphasis on three key performance indicators (KPIs): fertilization, resistance to stress (biotic and abiotic) and environmental benefits. PNSB have the potential to enhance plant growth performance, increase the yield and quality of edible plant biomass, boost the resistance to environmental stresses, bioremediate heavy metals and mitigate greenhouse gas emissions. Here, the mechanisms responsible for these attributes are discussed. A distinction is made between the use of living and dead PNSB cells, where critical interpretation of existing literature revealed the better performance of living cells. Finally, this review presents research gaps that remain yet to be elucidated and proposes a roadmap for future research and implementation paving the way for a more sustainable crop production. |
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Wos |
000482388700001 |
Publication Date |
2019-08-21 |
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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 |
1751-7915 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.7 |
Times cited |
10 |
Open Access |
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Notes |
; The authors would like to acknowledge: (i) the MIP i-Cleantech Flanders (Milieu-innovatieplatform; Environment innovation platform) project Microbial Nutrients on Demand (MicroNOD) for financial support; (ii) the China Scholarship Council for financially supporting Y. Sui (File No. 201507650015); (iii) the DOCPRO4 project 'PurpleTech', funded by the BOF (Bijzonder onderzoeksfonds); Special research fund from the University of Antwerp for financially supporting J. Spanoghe, and (iv) E. Koutsoukou for constructing components of Figs 5 and 6. ; |
Approved |
Most recent IF: 5.7; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:162876 |
Serial |
6587 |
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Author |
Lu, Y.; Liu, X.-L.; He, L.; Zhang, Y.-X.; Hu, Z.-Y.; Tian, G.; Cheng, X.; Wu, S.-M.; Li, Y.-Z.; Yang, X.-H.; Wang, L.-Y.; Liu, J.-W.; Janiak, C.; Chang, G.-G.; Li, W.-H.; Van Tendeloo, G.; Yang, X.-Y.; Su, B.-L. |
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Title |
Spatial heterojunction in nanostructured TiO₂ and its cascade effect for efficient photocatalysis |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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Volume |
20 |
Issue |
5 |
Pages |
3122-3129 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A highly efficient photoenergy conversion is strongly dependent on the cumulative cascade efficiency of the photogenerated carriers. Spatial heterojunctions are critical to directed charge transfer and, thus, attractive but still a challenge. Here, a spatially ternary titanium-defected TiO2@carbon quantum dots@reduced graphene oxide (denoted as V-Ti@CQDs@rGO) in one system is shown to demonstrate a cascade effect of charges and significant performances regarding the photocurrent, the apparent quantum yield, and photocatalysis such as H-2 production from water splitting and CO2 reduction. A key aspect in the construction is the technologically irrational junction of Ti-vacancies and nanocarbons for the spatially inside-out heterojunction. The new “spatial heterojunctions” concept, characteristics, mechanism, and extension are proposed at an atomic- nanoscale to clarify the generation of rational heterojunctions as well as the cascade electron transfer. |
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Wos |
000535255300024 |
Publication Date |
2020-04-28 |
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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 |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the joint National Natural Science Foundation of China-Deutsche Forschungsgemeinschaft (NSFC-DFG) project (NSFC grant 51861135313, DFG JA466/39-1), Fundamental Research Funds for the Central Universities (19lgpy113, 19lgzd16), Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52) and Jilin Province Science and Technology Development Plan (20180101208JC). ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:170263 |
Serial |
6608 |
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Author |
Yagmurcukardes, M. |
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Title |
Stable anisotropic single-layer of ReTe₂ : a first principles prediction |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Turkish Journal of Physics |
Abbreviated Journal |
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Volume |
44 |
Issue |
5 |
Pages |
450-457 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2 first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2 crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe2 exhibits 18 Raman peaks similar to those of ReS2 and ReSe2. Electronically, single-layer ReTe2 is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition, it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffness and Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single-layer form of ReTe2 can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer of distorted ReTe2 can be a potential in-plane anisotropic material for various nanotechnology applications. |
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Wos |
000585330600004 |
Publication Date |
2020-09-20 |
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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 |
1300-0101 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
; Computational resources were provided by the Scientific and Technological Research Council of Turkey (TUBITAK) Turkish Academic Network and Information Center (ULAKBIM), High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and by Flemish Supercomputer Center (VSC). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174296 |
Serial |
6698 |
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Author |
Van Oijstaeijen, W.; Van Passel, S.; Cools, J.; Janssens de Bisthoven, L.; Huge, J.; Berihun, D.; Ejigu, N.; Nyssen, J. |
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Title |
Farmers' preferences towards water hyacinth control : a contingent valuation study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Great Lakes Research |
Abbreviated Journal |
J Great Lakes Res |
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Volume |
46 |
Issue |
5 |
Pages |
1459-1468 |
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Keywords |
A1 Journal article; Engineering Management (ENM) |
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Abstract |
Lake Tana is the most important freshwater lake in Ethiopia. Besides pressures on water quality resulting from urbanization and deforestation, the invasion of the exotic water hyacinth (Eichhornia crassipes) poses new threats to the ecosystem. Water hyacinth, endemic to South America, is widely considered as the world's worst aquatic invasive weed. In 2011, the weed appeared on the northern shores of Lake Tana, expanding in south-eastern direction. The lake area affected by water hyacinth was last estimated in 2015 at 34,500 ha, which equals 16% of the total lake surface. In this research, the benefits of water hyacinth control and eradication for the rural population inhabiting the northern and northeastern villages bordering Lake Tana, are investigated. In the area, the population largely depends on farming and fishing. An assessment of the total economic benefit of eradication was conducted. The stakeholder-centered approach led to measuring the willingness to contribute in labor and cash terms. Results showed smallholders in the study are willing to contribute over half-a-million euros annually. Costs of management actions can be weighed to the benefits, where further research is needed on the impact on other stakeholder groups. Moreover, wetland management should advance to explore multiple pathways in an integrated approach: water hyacinth control, water hyacinth utilization and sustainable waste water management. (C) 2020 International Association for Great Lakes Research. Published by Elsevier B.V. All rights reserved. |
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Wos |
000579717900036 |
Publication Date |
2020-06-27 |
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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 |
0380-1330 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.2; 2020 IF: 1.958 |
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Call Number |
UA @ admin @ c:irua:173644 |
Serial |
6925 |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
493 |
Issue |
493 |
Pages |
165668 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
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Wos |
000486397800003 |
Publication Date |
2019-08-03 |
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ISSN |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
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Author |
Vanderveken, F.; Ahmad, H.; Heyns, M.; Sorée, B.; Adelmann, C.; Ciubotaru, F. |
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Title |
Excitation and propagation of spin waves in non-uniformly magnetized waveguides |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
53 |
Issue |
49 |
Pages |
495006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The characteristics of spin waves in ferromagnetic waveguides with non-uniform magnetization have been investigated for situations where the shape anisotropy field of the waveguide is comparable to the external bias field. Spin-wave generation was realized by the magnetoelastic effect by applying normal and shear strain components, as well as by the Oersted field emitted by an inductive antenna. The magnetoelastic excitation field has a non-uniform profile over the width of the waveguide because of the non-uniform magnetization orientation, whereas the Oersted field remains uniform. Using micromagnetic simulations, we indicate that both types of excitation fields generate quantised width modes with both odd and even mode numbers as well as tilted phase fronts. We demonstrate that these effects originate from the average magnetization orientation with respect to the main axes of the magnetic waveguide. Furthermore, it is indicated that the excitation efficiency of the second-order mode generally surpasses that of the first-order mode due to their symmetry. The relative intensity of the excited modes can be controlled by the strain state as well as by tuning the dimensions of the excitation area. Finally, we demonstrate that the nonreciprocity of spin-wave radiation due to the chirality of an Oersted field generated by an inductive antenna is absent for magnetoelastic spin-wave excitation. |
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Wos |
000575331600001 |
Publication Date |
2020-08-26 |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
1 |
Open Access |
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Notes |
; This work has been supported by imec's industrial affiliate program on beyond-CMOS logic. It has also received funding from the European Union's Horizon 2020 research and innovation program within the FET-OPEN project CHIRON under grant agreement No. 801055. F V acknowledges financial support from the Research Foundation -Flanders (FWO) through grant No. 1S05719N. ; |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:172641 |
Serial |
6515 |
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Author |
Muhammad, S.; Wuyts, K.; Nuyts, G.; De Wael, K.; Samson, R. |
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Title |
Characterization of epicuticular wax structures on leaves of urban plant species and its association with leaf wettability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Urban Forestry & Urban Greening |
Abbreviated Journal |
Urban For Urban Gree |
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Volume |
47 |
Issue |
47 |
Pages |
126557 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Epicuticular wax (EW) protects the plant’s integrity and acts as a barrier against biotic and abiotic stresses. The micro-structured three-dimensional EW’s and presence of leaf trichomes influence the wettability of a leaf surface. In this study, leaves of 96 perennial urban plant species were examined to determine an association between epicuticular wax structure (EWS) types and leaf wettability and investigate their seasonal variation. The EWS types were identified using Scanning Electron Microscopy (SEM), while leaf wettability was analyzed by measuring the drop contact angle (DCA) on both the abaxial and the adaxial sides of leaves collected from a common garden in June and September 2016. Four distinct EWS types namely thin film, platelets, crusts, and tubules were observed on leaves of investigated plant species in both June and September. The EWS types varied significantly between functional plant types and plant families in both June and September. In June, the abaxial DCA ranged from 56° to 147°, and the adaxial DCA ranged from 56° to 136°. In September, the abaxial DCA ranged from 54° to 130°, and the adaxial DCA ranged from 51° to 125°. The effect of time, leaf side, and EWS type on leaf wettability were significant. Plant species which showed a change in EWS type or clustering from June to September did not show a more pronounced reduction in DCA compared to those species which exhibited a constant EWS type. Findings from our study illustrate that DCA is not a good indicator in determining the different EWS types due to overlapping DCA intervals between the identified EWS types. However, the identified EWS types remained fairly stable throughout the in-leaf season and do not require repeated measurements for characterization. |
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Wos |
000508389000028 |
Publication Date |
2019-12-05 |
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ISSN |
1618-8667 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.4 |
Times cited |
5 |
Open Access |
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Notes |
; The research was funded by the Ontario Student Assistance Program (OSAP # 15103399). The SEM equipment was funded by FWO/Hercules. The authors acknowledge the help of the ENdEMIC group involved in the upkeep of the experimental site. The authors would like to thank the anonymous reviewers for their critical comments and constructive suggestions in improving the quality of the article. ; |
Approved |
Most recent IF: 6.4; 2020 IF: 2.113 |
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Call Number |
UA @ admin @ c:irua:164906 |
Serial |
5504 |
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Author |
Michiels, R.; Engelmann, Y.; Bogaerts, A. |
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Title |
Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
47 |
Pages |
25859-25872 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized. |
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Wos |
000595545800023 |
Publication Date |
2020-11-25 |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
Not_Open_Access: Available from 15.07.2021 |
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Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and 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) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:173864 |
Serial |
6443 |
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