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Author |
Yang, C.-Q.; Zhi, R.; Rothmann, M.U.; Xu, Y.-Y.; Li, L.-Q.; Hu, Z.-Y.; Pang, S.; Cheng, Y.-B.; Van Tendeloo, G.; Li, W. |
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Title  |
Unveiling the intrinsic structure and intragrain defects of organic-inorganic hybrid perovskites by ultralow dose transmission electron microscopy |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Advanced materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Transmission electron microscopy (TEM) is a powerful tool for unveiling the structural, compositional, and electronic properties of organic-inorganic hybrid perovskites (OIHPs) at the atomic to micrometer length scales. However, the structural and compositional instability of OIHPs under electron beam radiation results in misunderstandings of the microscopic structure-property-performance relationship in OIHP devices. Here, ultralow dose TEM is utilized to identify the mechanism of the electron-beam-induced changes in OHIPs and clarify the cumulative electron dose thresholds (critical dose) of different commercially interesting state-of-the-art OIHPs, including methylammonium lead iodide (MAPbI(3)), formamidinium lead iodide (FAPbI(3)), FA(0.83)Cs(0.17)PbI(3), FA(0.15)Cs(0.85)PbI(3), and MAPb(0.5)Sn(0.5)I(3). The critical dose is related to the composition of the OIHPs, with FA(0.15)Cs(0.85)PbI(3) having the highest critical dose of approximate to 84 e angstrom(-2) and FA(0.83)Cs(0.17)PbI(3) having the lowest critical dose of approximate to 4.2 e angstrom(-2). The electron beam irradiation results in the formation of a superstructure with ordered I and FA vacancies along (c), as identified from the three major crystal axes in cubic FAPbI(3), (c), (c), and (c). The intragrain planar defects in FAPbI(3) are stable, while an obvious modification is observed in FA(0.83)Cs(0.17)PbI(3) under continuous electron beam exposure. This information can serve as a guide for ensuring a reliable understanding of the microstructure of OIHP optoelectronic devices by TEM. |
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Wos |
000950461600001 |
Publication Date |
2023-02-13 |
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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 |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.4 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 29.4; 2023 IF: 19.791 |
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Call Number |
UA @ admin @ c:irua:195116 |
Serial |
7349 |
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| Permanent link to this record |
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Author |
Wang, W.; Li, L.; Kong, X.; Van Duppen, B.; Peeters, F.M. |
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Title |
T4,4,4-graphyne : a 2D carbon allotrope with an intrinsic direct bandgap |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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| |
Volume |
293 |
Issue |
293 |
Pages |
23-27 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A novel two-dimensional (2D) structurally stable carbon allotrope is proposed using first-principles calculations, which is a promising material for water purification and for electronic devices due to its unique porous structure and electronic properties. Rectangular and hexagonal rings are connected with acetylenic linkages, forming a nanoporous structure with a pore size of 6.41 angstrom, which is known as T-4,T-4,T-4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the p(z)( )atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T-4,T-4,T-4-graphyne is found to be energetically more preferable than the experimentally realized beta-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K. |
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Place of Publication |
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Editor |
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Wos |
000460909600005 |
Publication Date |
2019-02-10 |
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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 |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by National Natural Science Foundation of China (Grant Nos. 11404214 and 11455015), the China Scholarship Council (CSC), the Science and Technology Research Foundation of Jiangxi Provincial Education Department (Grant Nos. GJJ180868 and GJJ161062) the Fonds Wetenschappelijk Onderzoek (FWO-V1), and the FLAG-ERA project TRANS2DTMD. BVD was supported by the Research Foundation – Flanders (FWO-V1) through a postdoctoral fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI. ; |
Approved |
Most recent IF: 1.554 |
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Call Number |
UA @ admin @ c:irua:158503 |
Serial |
5234 |
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| Permanent link to this record |
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Author |
Li, H.; Zhang, L.; Li, L.; Wu, C.; Huo, Y.; Chen, Y.; Liu, X.; Ke, X.; Luo, J.; Van Tendeloo, G. |
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Title |
Two-in-one solution using insect wings to produce graphene-graphite films for efficient electrocatalysis |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Nano Research |
Abbreviated Journal |
Nano Res |
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Volume |
12 |
Issue |
1 |
Pages |
33-39 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Natural organisms contain rich elements and naturally optimized smart structures, both of which have inspired various innovative concepts and designs in human society. In particular, several natural organisms have been used as element sources to synthesize low-cost and environmentally friendly electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells and metal-air batteries, which are clean energy devices. However, to date, no naturally optimized smart structures have been employed in the synthesis of ORR catalysts, including graphene-based materials. Here, we demonstrate a novel strategy to synthesize graphene-graphite films (GGFs) by heating butterfly wings coated with FeCl3 in N-2, in which the full power of natural organisms is utilized. The wings work not only as an element source for GGF generation but also as a porous supporting structure for effective nitrogen doping, two-dimensional spreading, and double-face exposure of the GGFs. These GGFs exhibit a half-wave potential of 0.942 V and a H2O2 yield of < 0.07% for ORR electrocatalysis; these values are comparable to those for the best commercial Pt/C and all previously reported ORR catalysts in alkaline media. This two-in-one strategy is also successful with cicada and dragonfly wings, indicating that it is a universal, green, and cost-effective method for developing high-performance graphene-based materials. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000453629900004 |
Publication Date |
2018-08-30 |
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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 |
1998-0124 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.354 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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Notes |
; The authors would like to thank Drs Qiang Wang and Wenjuan Yuan for useful discussions. This work was financially supported by the National Key R&D Program of China (No. 2017YFA0700104), the National Natural Science Foundation of China (Nos. 21601136 and 11404016), the National Program for Thousand Young Talents of China, Tianjin Municipal Education Commission, Tianjin Municipal Science and Technology Commission (No. 15JCYBJC52600), and the Fundamental Research Fund of Tianjin University of Technology. This work also made use of the resources of the National Center for Electron Microscopy in Beijing. ; |
Approved |
Most recent IF: 7.354 |
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Call Number |
UA @ admin @ c:irua:156210 |
Serial |
5265 |
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Author |
Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L. |
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Title |
Two-dimensional semimetal states in transition metal trichlorides : a first-principles study |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
121 |
Issue |
11 |
Pages |
112405-112407 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Wos |
000863219400003 |
Publication Date |
2022-09-15 |
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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 |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4 |
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Call Number |
UA @ admin @ c:irua:191541 |
Serial |
7223 |
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Author |
Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. |
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Title |
Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
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Volume |
23 |
Issue |
2 |
Pages |
023007 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices. |
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Place of Publication |
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Language |
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Wos |
000616114900001 |
Publication Date |
2021-01-14 |
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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 |
1367-2630 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.786 |
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Call Number |
UA @ admin @ c:irua:176575 |
Serial |
6741 |
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Author |
Li, L.L.; Partoens, B.; Peeters, F.M. |
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Title |
Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
15 |
Pages |
155424 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found. |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000430459400005 |
Publication Date |
2018-04-20 |
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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 |
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 |
3.836 |
Times cited |
26 |
Open Access |
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Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752 |
Serial |
4988 |
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| Permanent link to this record |
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Author |
Shah, N.A.; Li, L.L.; Mosallanejad, V.; Peeters, F.M.; Guo, G.-P. |
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Title |
Transport characteristics of multi-terminal pristine and defective phosphorene systems |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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Volume |
30 |
Issue |
45 |
Pages |
455705 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Atomic vacancies and nanopores act as local scattering centers and modify the transport properties of charge carriers in phosphorene nanoribbons (PNRs). We investigate the influence of such atomic defects on the electronic transport of multi-terminal PNR. We use the non-equilibrium Green's function approach within the tight-binding framework to calculate the transmission coefficient and the conductance. Terminals induce band mixing resulting in oscillations in the conductance. In the presence of atomic vacancies and nanopores the conductance between non-axial terminals exhibit constructive scattering, which is in contrast to mono-axial two-terminal systems where the conductance exhibits destructive scattering. This can be understood from the spatial local density of states of the transport modes in the system. Our results provide fundamental insights into the electronic transport in PNR-based multi-terminal systems and into the ability of atomic defects and nanopores through tuning the transport properties. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000483049100001 |
Publication Date |
2019-08-07 |
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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 |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the National Key Research and Development Program of China (Grant No. 2016YFA0301700), the NNSFC (Grant No. 11625419), the Strategic Priority Research Program of the CAS (Grant Nos. XDB24030601 and XDB30000000), the Anhui initiative in Quantum information Technologies (Grants No. AHY080000), and the Flemish Science Foundation (FWO-Vl). This work was also supported by the Chinese Academy of Sciences and the World Academy of Science for the advancement of science in developing countries. ; |
Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ admin @ c:irua:162760 |
Serial |
5429 |
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| Permanent link to this record |
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Author |
Kong, X.; Li, L.; Peeters, F.M. |
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Title |
Topological Dirac semimetal phase in <tex> $GexSny alloys |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
112 |
Issue |
25 |
Pages |
251601 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, two stable allotropes (germancite and stancite) for the group IV elements (Ge and Sn) with a staggered layered dumbell structure were proposed to be three-dimensional (3D) topological Dirac semimetals [Phys. Rev. B 93, 241117 (2016)]. A pair of Dirac points is on the rotation axis away from the time-reversal invariant momentum, and the stability of the 3D bulk Dirac points is protected by the C-3 rotation symmetry. Here, we use the first principles calculations to investigate GexSny alloys which share the same rhombohedral crystal structure with the space group of D-3d(6). Six GexSny alloys are predicted to be energetically and dynamically stable, where (x, y) = (8, 6) and (6, 8) and the alpha and beta phases of (10, 4) and (4, 10). Our results demonstrate that all the six GexSny alloys are topological Dirac semimetals. The different nontrivial surface states and surface Fermi arcs are identified. Our work will substantially enrich the family of 3D Dirac semimetals which are within the reach of experimental realization. Published by AIP Publishing. |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000435987400013 |
Publication Date |
2018-06-18 |
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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 |
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 |
3.411 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-VI), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; |
Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ lucian @ c:irua:151970UA @ admin @ c:irua:151970 |
Serial |
5045 |
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Author |
Liao, Z.; Gauquelin, N.; Green, R.J.; Macke, S.; Gonnissen, J.; Thomas, S.; Zhong, Z.; Li, L.; Si, L.; Van Aert, S.; Hansmann, P.; Held, K.; Xia, J.; Verbeeck, J.; Van Tendeloo, G.; Sawatzky, G.A.; Koster, G.; Huijben, M.; Rijnders, G. |
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Title |
Thickness dependent properties in oxide heterostructures driven by structurally induced metal-oxygen hybridization variations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
27 |
Issue |
17 |
Pages |
1606717 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Thickness-driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry, or rather to a change of structure with varying film thickness. Here, this study presents direct evidence for the relaxation of oxygen-2p and Mn-3d orbital (p-d) hybridization coupled to the layer-dependent octahedral tilts within a La2/3Sr1/3MnO3 film driven by interfacial octahedral coupling. An enhanced Curie temperature is achieved by reducing the octahedral tilting via interface structure engineering. Atomically resolved lattice, electronic, and magnetic structures together with X-ray absorption spectroscopy demonstrate the central role of thickness-dependent p-d hybridization in the widely observed dimensionality effects present in correlated oxide heterostructures. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000400449200011 |
Publication Date |
2017-03-15 |
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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 |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
55 |
Open Access |
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| |
Notes |
M.H., G.K., and G.R. acknowledge funding from DESCO program of the Dutch Foundation for Fundamental Research on Matter (FOM) with financial support from the Netherlands Organization for Scientific Research (NWO). This work was funded by the European Union Council under the 7th Framework Program (FP7) Grant No. NMP3-LA-2010-246102 IFOX. J.V. and S.V.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (Grant Nos. G.0044.13N, G.0374.13N, G.0368.15N, and G.0369.15N). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX. N.G., J.G., S.V.A., and J.V. acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483-ESTEEM2). The Canadian work was supported by NSERC and the Max Planck-UBC Centre for Quantum Materials. Some experiments for this work were performed at the Canadian Light Source, which was funded by the Canada Foundation for Innovation, NSERC, the National Research Council of Canada, the Canadian Institutes of Health Research, the Government of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan. |
Approved |
Most recent IF: 12.124 |
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| |
Call Number |
UA @ admin @ c:irua:152640 |
Serial |
5367 |
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| Permanent link to this record |
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| |
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Author |
Kong, X.; Li, L.; Liang, L.; Peeters, F.M.; Liu, X.-J. |
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| |
Title |
The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂ (X=Cl, Br, I) monolayers |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
116 |
Issue |
19 |
Pages |
192404-192405 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing. |
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Place of Publication |
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Language |
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Wos |
000533500900001 |
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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4 |
Times cited |
13 |
Open Access |
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| |
Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (Nos. 11574008, 11761161003, 11825401, and 11921005), the Strategic Priority Research Program of Chinese Academy of Science (Grant No. XDB28000000), the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-Department EWI-and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. This research also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. X.K. and L.L. also acknowledge the work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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| |
Call Number |
UA @ admin @ c:irua:169496 |
Serial |
6623 |
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| Permanent link to this record |
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Author |
Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L. |
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Title |
The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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| |
Volume |
36 |
Issue |
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Pages |
102602 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride
(SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties
of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and
hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect
MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective
MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5
and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective
(111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface,
accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and
chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively.
The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding
process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6
activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed
plasmas. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000916285000001 |
Publication Date |
2022-12-24 |
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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 |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; |
Approved |
Most recent IF: 6.2; 2023 IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:194364 |
Serial |
7244 |
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| Permanent link to this record |
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Author |
Zhao, C.X.; Xu, W.; Li, L.L.; Zhang, C.; Peeters, F.M. |
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Title |
Terahertz plasmon-polariton modes in graphene driven by electric field inside a Fabry-Perot cavity |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
117 |
Issue |
117 |
Pages |
223104 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a theoretical study on plasmon-polariton modes in graphene placed inside an optical cavity and driven by a source-to-drain electric field. The electron velocity and electron temperature are determined by solving self-consistently the momentum-and energy-balance equations in which electron interactions with impurities, acoustic-, and optic-phonons are included. Based on many-body self-consistent field theory, we develop a tractable approach to study plasmon-polariton in an electron gas system. We find that when graphene is placed inside a Fabry-Perot cavity, two branches of the plasmon-polariton modes can be observed and these modes are very much optic-or plasmon-like. The frequencies of these modes depend markedly on driving electric field especially at higher resonant frequency regime. Moreover, the plasmon-polariton frequency in graphene is in terahertz (THz) bandwidth and can be tuned by changing the cavity length, gate voltage, and driving electric field. This work is pertinent to the application of graphene-based structures as tunable THz plasmonic devices. (C) 2015 AIP Publishing LLC. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000356176100004 |
Publication Date |
2015-06-10 |
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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 |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.068 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. F.M.P. was a specially appointed Professor for foreign expert at the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127076 |
Serial |
3507 |
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| Permanent link to this record |
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Author |
Dong, H.M.; Tao, Z.H.; Li, L.L.; Huang, F.; Xu, W.; Peeters, F.M. |
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Title |
Substrate dependent terahertz response of monolayer WS₂ |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
116 |
Issue |
20 |
Pages |
1-4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate experimentally the terahertz (THz) optoelectronic properties of monolayer (ML) tungsten disulfide (WS2) placed on different substrates using THz time-domain spectroscopy (TDS). We find that the THz optical response of n-type ML WS2 depends sensitively on the choice of the substrate. This dependence is found to be a consequence of substrate induced charge transfer, extra scattering centers, and electronic localization. Through fitting the experimental results with the Drude-Smith formula, we can determine the key sample parameters (e.g., the electronic relaxation time, electron density, and electronic localization factor) of ML WS2 on different substrates. The temperature dependence of these parameters is examined. Our results show that the THz TDS technique is an efficient non-contact method that can be utilized to characterize and investigate the optoelectronic properties of nano-devices based on ML WS2. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000536282300001 |
Publication Date |
2020-05-20 |
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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 |
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 |
10 |
Open Access |
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Notes |
; This work was supported by the Fundamental Research Funds for the Central Universities (Grant No. 2018GF09) and by the National Natural Science foundation of China (Nos. U1930116 and 11574319). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:170255 |
Serial |
6620 |
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| Permanent link to this record |
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Author |
Dong, H.M.; Tao, Z.H.; Duan, Y.F.; Li, L.L.; Huang, F.; Peeters, F.M. |
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Title |
Substrate dependent terahertz magneto-optical properties of monolayer WS2 |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Optics Letters |
Abbreviated Journal |
Opt Lett |
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Volume |
46 |
Issue |
19 |
Pages |
4892-4895 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Terahertz (THz) magneto-optical (MO) properties of monolayer (ML) tungsten disulfide (WS2), placed on different substrates and subjected to external magnetic fields, are studied using THz time-domain spectroscopy (TDS). We find that the THz MO conductivity exhibits a nearly linear response in a weak magnetic field, while a distinctly nonlinear/oscillating behavior is found in strong magnetic fields owing to strong substrate-induced random impurity scattering and interactions. The THz MO response of ML WS2 depends sensitively on the choice of the substrates, which we trace back to electronic localization and the impact of the substrates on the Landau level (LL) spectrum. Our results provide an in-depth understanding of the THz MO properties of ML WS2/substrate systems, especially the effect of substrates, which can be utilized to realize atomically thin THz MO nano-devices. (C) 2021 Optical Society of America |
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Place of Publication |
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Wos |
000702746400048 |
Publication Date |
2021-09-01 |
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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 |
0146-9592 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.416 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.416 |
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| |
Call Number |
UA @ admin @ c:irua:182526 |
Serial |
7023 |
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| Permanent link to this record |
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Author |
Bugani, S.; Modugno, F.; Lucejko, J.J.; Giachi, G.; Cagno, S.; Cloetens, P.; Janssens, K.; Morselli, L. |
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Title |
Study on the impregnation of archaeological waterlogged wood with consolidation treatments using synchrotron radiation microtomography |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
395 |
Issue |
7 |
Pages |
1977-1985 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
In favourable conditions of low temperature and low oxygen concentration, archaeological waterlogged wooden artefacts, such as shipwrecks, can survive with a good state of preservation. Nevertheless, anaerobic bacteria can considerably degrade waterlogged wooden objects with a significant loss in polysaccharidic components. Due to these decay processes, wood porosity and water content increase under ageing. In such conditions, the conservation treatments of archaeological wooden artefacts often involve the replacement of water with substances which fill the cavities and help to prevent collapse and stress during drying. The treatments are very often expensive and technically difficult, and their effectiveness very much depends on the chemical and physical characteristics of the substances used for impregnation. Also important are the degree of cavity-filling, penetration depth and distribution in the structure of the wood. In this study, the distribution in wood cavities of some mixtures based on polyethylene glycols and colophony, used for the conservation of waterlogged archaeological wood, was investigated using synchrotron radiation X-ray computed microtomography (SR-A mu CT). This non-destructive imaging technique was useful for the study of the degraded waterlogged wood and enabled us to visualise the morphology of the wood and the distribution of the materials used in the wood treatments. The study has shown how deposition is strictly related to the dimension of the wooden cavities. The work is currently proceeding with the comparison of synchrotron observations with the data of the solutions viscosity and with those of the properties imparted to the wood by the treatments. |
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Place of Publication |
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Wos |
000272017000005 |
Publication Date |
2009-09-16 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.431 |
Times cited |
30 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.431; 2009 IF: 3.480 |
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Call Number |
UA @ admin @ c:irua:94493 |
Serial |
5853 |
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Author |
Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M. |
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Title |
Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Applied physics letters |
Abbreviated Journal |
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Volume |
123 |
Issue |
3 |
Pages |
033102-33106 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain. |
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Place of Publication |
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Wos |
001033604700003 |
Publication Date |
2023-07-20 |
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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 |
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 |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4; 2023 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:198382 |
Serial |
8823 |
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Author |
Li, L.L.; Peeters, F.M. |
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Title |
Strain engineered linear dichroism and Faraday rotation in few-layer phosphorene |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
114 |
Issue |
24 |
Pages |
243102 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate theoretically the linear dichroism and the Faraday rotation of strained few-layer phosphorene, where strain is applied uniaxially along the armchair or zigzag direction of the phosphorene lattice. We calculate the optical conductivity tensor of uniaxially strained few-layer phosphorene by means of the Kubo formula within the tight-binding approach. We show that the linear dichroism and the Faraday rotation of few-layer phosphorene can be significantly modulated by the applied strain. The modulation depends strongly on both the magnitude and direction of strain and becomes more pronounced with increasing number of phosphorene layers. Our results are relevant for mechano-optoelectronic applications based on optical absorption and Hall effects in strained few-layer phosphorene. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000472599100029 |
Publication Date |
2019-06-17 |
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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 |
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 |
3.411 |
Times cited |
11 |
Open Access |
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Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA Project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:161327 |
Serial |
5428 |
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Author |
Dey, A.; Ye, J.; De, A.; Debroye, E.; Ha, S.K.; Bladt, E.; Kshirsagar, A.S.; Wang, Z.; Yin, J.; Wang, Y.; Quan, L.N.; Yan, F.; Gao, M.; Li, X.; Shamsi, J.; Debnath, T.; Cao, M.; Scheel, M.A.; Kumar, S.; Steele, J.A.; Gerhard, M.; Chouhan, L.; Xu, K.; Wu, X.-gang; Li, Y.; Zhang, Y.; Dutta, A.; Han, C.; Vincon, I.; Rogach, A.L.; Nag, A.; Samanta, A.; Korgel, B.A.; Shih, C.-J.; Gamelin, D.R.; Son, D.H.; Zeng, H.; Zhong, H.; Sun, H.; Demir, H.V.; Scheblykin, I.G.; Mora-Sero, I.; Stolarczyk, J.K.; Zhang, J.Z.; Feldmann, J.; Hofkens, J.; Luther, J.M.; Perez-Prieto, J.; Li, L.; Manna, L.; Bodnarchuk, M., I; Kovalenko, M., V; Roeffaers, M.B.J.; Pradhan, N.; Mohammed, O.F.; Bakr, O.M.; Yang, P.; Muller-Buschbaum, P.; Kamat, P., V; Bao, Q.; Zhang, Q.; Krahne, R.; Galian, R.E.; Stranks, S.D.; Bals, S.; Biju, V.; Tisdale, W.A.; Yan, Y.; Hoye, R.L.Z.; Polavarapu, L. |
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Title |
State of the art and prospects for Halide Perovskite Nanocrystals |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
15 |
Issue |
7 |
Pages |
10775-10981 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Metal-halide perovskites have rapidly emerged as one of the most promising materials of the 21st century, with many exciting properties and great potential for a broad range of applications, from photovoltaics to optoelectronics and photocatalysis. The ease with which metal-halide perovskites can be synthesized in the form of brightly luminescent colloidal nanocrystals, as well as their tunable and intriguing optical and electronic properties, has attracted researchers from different disciplines of science and technology. In the last few years, there has been a significant progress in the shape-controlled synthesis of perovskite nanocrystals and understanding of their properties and applications. In this comprehensive review, researchers having expertise in different fields (chemistry, physics, and device engineering) of metal-halide perovskite nanocrystals have joined together to provide a state of the art overview and future prospects of metal-halide perovskite nanocrystal research. |
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Language |
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Wos |
000679406500006 |
Publication Date |
2021-06-17 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.942 |
Times cited |
538 |
Open Access |
OpenAccess |
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| |
Notes |
E.D. and J.H. acknowledge financial support from the Research FoundationFlanders (FWO Grant Nos. S002019N, G.0B39.15, G.0B49.15, G.0962.13, G098319N, and ZW15_09-GOH6316), the Research Foundation Flanders postdoctoral fellowships to J.A.S. and E.D. (FWO Grant Nos. 12Y7218N and 12O3719N, respectively), |
Approved |
Most recent IF: 13.942 |
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| |
Call Number |
UA @ admin @ c:irua:180553 |
Serial |
6846 |
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| Permanent link to this record |
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Author |
Li, L.L.; Bacaksiz, C.; Nakhaee, M.; Pentcheva, R.; Peeters, F.M.; Yagmurcukardes, M. |
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| |
Title |
Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
101 |
Issue |
13 |
Pages |
134102-134109 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000524531900001 |
Publication Date |
2020-04-09 |
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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 |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.7 |
Times cited |
30 |
Open Access |
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| |
Notes |
; This work was supported by the German Science Foundation (DFG) within SFB/TRR80 (project G3) and the FLAGERA project TRANS-2D-TMD. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). Computational resources were provided by the Flemish Supercomputer Center (VSC) and Leibniz Supercomputer Centrum (project pr87ro). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:168554 |
Serial |
6602 |
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| Permanent link to this record |
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| |
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Author |
Cui, Z.; Zhou, C.; Jafarzadeh, A.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A. |
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| |
Title |
SF₆ degradation in γ-Al₂O₃ packed DBD system : effects of hydration, reactive gases and plasma-induced surface charges |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
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|
| |
Volume |
43 |
Issue |
|
Pages |
635-656 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Packed-bed DBD (PB-DBD) plasmas hold promise for effective degradation of greenhouse gases like SF6. In this work, we conducted a combined experimental and theoretical study to investigate the effect of the packing surface structure and the plasma surface discharge on the SF6 degradation in a gamma-Al2O3 packing DBD system. Experimental results show that both the hydration effect of the surface (upon moisture) and the presence of excessive reactive gases in the plasma can significantly reduce the SF6 degradation, but they hardly change the discharge behavior. DFT results show that the pre-adsorption of species such as H, OH, H2O and O-2 can occupy the active sites (Al-III site) which negatively impacts the SF6 adsorption. H2O molecules pre-adsorbed at neighboring sites can promote the activation of SF6 molecules and lower the reaction barrier for the S-F bond-breaking process. Surface-induced charges and local external electric fields caused by the plasma can both improve the SF6 adsorption and enhance the elongation of the S-F bonds. Our results indicate that both the surface structure of the packing material and the plasma surface discharge are crucial for SF6 degradation performance, and the packing beads should be kept dry during the degradation. This work helps to understand the underlying mechanisms of SF6 degradation in a PB-DBD system. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000966639200001 |
Publication Date |
2023-04-10 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.6 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.6; 2023 IF: 2.355 |
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| |
Call Number |
UA @ admin @ c:irua:196033 |
Serial |
8516 |
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| Permanent link to this record |
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| |
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Author |
Cui, Z.; Zhou, C.; Jafarzadeh, A.; Meng, S.; Yi, Y.; Wang, Y.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A. |
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Title |
SF₆ catalytic degradation in a γ-Al₂O₃ packed bed plasma system : a combined experimental and theoretical study |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
High voltage |
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
1-11 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Effective abatement of the greenhouse gas sulphur hexafluoride (SF6) waste is of great importance for the environment protection. This work investigates the size effect and the surface properties of gamma-Al2O3 pellets on SF6 degradation in a packed bed dielectric barrier discharge (PB-DBD) system. Experimental results show that decreasing the packing size improves the filamentary discharges and promotes the ignition and the maintenance of plasma, enhancing the degradation performance at low input powers. However, too small packing pellets decrease the gas residence time and reduce the degradation efficiency, especially for the input power beyond 80 W. Besides, lowering the packing size promotes the generation of SO2, while reduces the yields of S-O-F products, corresponding to a better degradation. After the discharge, the pellet surface becomes smoother with the appearance of S and F elements. Density functional theory calculations show that SF6 is likely to be adsorbed at the Al-III site over the gamma-Al2O3(110) surface, and it is much more easily to decompose than in the gas phase. The fluorine gaseous products can decompose and stably adsorb on the pellet surface to change the surface element composition. This work provides a better understanding of SF6 degradation in a PB-DBD system. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000827312700001 |
Publication Date |
2022-07-20 |
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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 |
|
Series Issue |
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Edition |
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| |
ISSN |
2397-7264 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
4.4 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 4.4 |
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| |
Call Number |
UA @ admin @ c:irua:189603 |
Serial |
7208 |
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| Permanent link to this record |
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Author |
Li, L.L.; Peeters, F.M. |
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Title |
Quantum transport in defective phosphorene nanoribbons : effects of atomic vacancies |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
97 |
Issue |
7 |
Pages |
075414 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Defects are almost inevitably present in realistic materials and defective materials are expected to exhibit very different properties than their nondefective (perfect) counterparts. Here, using a combination of the tight-binding approach and the scattering matrix formalism, we investigate the electronic transport properties of defective phosphorene nanoribbons (PNRs) containing atomic vacancies. We find that for both armchair PNRs (APNRs) and zigzag PNRs (ZPNRs), single vacancies can create quasilocalized states, which can affect their conductance. With increasing vacancy concentration, three different transport regimes are identified: ballistic, diffusive, and Anderson localized ones. In particular, ZPNRs that are known to be metallic due to the presence of edge states become semiconducting: edge conductance vanishes and transport gap appears due to Anderson localization. Moreover, we find that for a fixed vacancy concentration, both APNRs and ZPNRs of narrower width and/or longer length are more sensitive to vacancy disorder than their wider and/or shorter counterparts, and that for the same ribbon length and width, ZPNRs are more sensitive to vacancy disorder than APNRs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000424901800006 |
Publication Date |
2018-02-13 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
30 |
Open Access |
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| |
Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the FLAG-ERA TRANS 2D TMD, and by the Chinese Academy of Sciences (CAS). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:149255UA @ admin @ c:irua:149255 |
Serial |
4946 |
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| Permanent link to this record |
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Author |
Kong, X.; Li, L.; Leenaerts, O.; Wang, W.; Liu, X.-J.; Peeters, F.M. |
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Title |
Quantum anomalous Hall effect in a stable 1T-YN2 monolayer with a large nontrivial bandgap and a high Chern number |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
10 |
Issue |
17 |
Pages |
8153-8161 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000432261400033 |
Publication Date |
2018-03-28 |
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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 |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
28 |
Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (No. 11574008), the Thousand-Young-Talent Program of China, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. W. Wang acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11404214) and the China Scholarship Council (CSC). ; |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ lucian @ c:irua:151519UA @ admin @ c:irua:151519 |
Serial |
5040 |
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| Permanent link to this record |
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Author |
Cui, Z.; Jafarzadeh, A.; Hao, Y.; Liu, L.; Li, L.; Zheng, Y. |
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Title |
Prediction of the decomposition tendency of C5F10O on discharged metal surfaces |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
IEEE transactions on dielectrics and electrical insulation |
Abbreviated Journal |
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| |
Volume |
30 |
Issue |
3 |
Pages |
1365-1367 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this letter, a dipole sheet method is proposed to theoretically study the adsorption and decomposition of C5F10O over-discharged Cu (111) and Al (111) surfaces. A synergistic effect of external electric fields and surface excess charges shows up for jointly promoting the adsorption of C5F10O, accompanied by the enhancement of C-F bond elongation and charge transfer process. The decomposition of C5F10O is facilitated in the discharged region and the initial decomposition is found most likely to occur via the cleavage of the C-F single bond. The results indicate that the decomposition of C5F10O over the metal electrode surfaces is much accelerated when discharge faults occur and free F atoms could be generated from C5F10O before its carbon chain breakage. These findings help to elucidate the underlying decomposition tendency of C5F10O in discharged systems and provide a practical method for evaluating and designing new insulation gases. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
001000675800054 |
Publication Date |
2023-03-29 |
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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 |
1070-9878 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:197319 |
Serial |
9076 |
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| Permanent link to this record |
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Author |
Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A. |
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Title |
Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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| |
Volume |
12 |
Issue |
2 |
Pages |
1326-1337 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000742735600001 |
Publication Date |
2022-01-07 |
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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 |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.9 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 12.9 |
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Call Number |
UA @ admin @ c:irua:186416 |
Serial |
7192 |
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| Permanent link to this record |
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Author |
Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
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Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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| |
Volume |
170 |
Issue |
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Pages |
477-486 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000579779800047 |
Publication Date |
2020-08-21 |
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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 |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.9 |
Times cited |
27 |
Open Access |
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Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
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Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
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| Permanent link to this record |
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Author |
Han, S.; Tang, C.S.; Li, L.; Liu, Y.; Liu, H.; Gou, J.; Wu, J.; Zhou, D.; Yang, P.; Diao, C.; Ji, J.; Bao, J.; Zhang, L.; Zhao, M.; Milošević, M.V.; Guo, Y.; Tian, L.; Breese, M.B.H.; Cao, G.; Cai, C.; Wee, A.T.S.; Yin, X. |
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Title |
Orbital-hybridization-driven charge density wave transition in CsV₃Sb₅ kagome superconductor |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV(3)Sb(5) (A = K, Rb, Cs) is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature-dependent X-ray absorption and first-principles studies clearly indicates the inverse Star-of-David structure as the preferred reconstruction in the low-temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology. |
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Wos |
000903664200001 |
Publication Date |
2022-12-05 |
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ISSN |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.4 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 29.4 |
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Call Number |
UA @ admin @ c:irua:193500 |
Serial |
7328 |
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Author |
Xu, W.; Dong, H.M.; Li, L.L.; Yao, J.Q.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Optoelectronic properties of graphene in the presence of optical phonon scattering |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
82 |
Issue |
12 |
Pages |
125304-125304,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study in detail the optoelectronic properties of graphene. Considering the electron interactions with photons and phonons, we employ the mass- and energy-balance equations to self-consistently evaluate the photoinduced carrier densities, the optical conductance, and the transmission coefficient in the presence of a linearly polarized radiation field. We demonstrate that the photoinduced carrier densities increase around the electron-photon-phonon resonant transition. They depend strongly on the radiation intensity and frequency, temperature, and dark carrier density. For short-wavelength radiation (L<3 μm), we obtain the universal optical conductance σ0=e2/(4ℏ). Importantly, there exists an optical-absorption window in the radiation wavelength range 4100 μm, which is induced by different transition energies required for interband and intraband optical absorption. The position and width of this window depend sensitively on the temperature and the carrier density of the system. These theoretical results are in line with recent experimental findings and indicate that graphene exhibits important features not only in the visible regime but also in the midinfrared bandwidth. |
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Wos |
000281516500009 |
Publication Date |
2010-09-03 |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
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Notes |
; This work was supported by the Chinese Academy of Sciences, National Natural Science Foundation of China, and Department of Science and Technology of Yunnan Province. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:84260 |
Serial |
2496 |
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Author |
Li, L.L.; Xu, W.; Peeters, F.M. |
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Title |
Optical conductivity of topological insulator thin films |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
175305 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC. |
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American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000354984100615 |
Publication Date |
2015-05-06 |
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Edition |
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ISSN |
0021-8979;1089-7550; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
9 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:126412 |
Serial |
2473 |
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Author |
Yue-Feng, Z.; Chao, W.; Wang, W.-Z.; Li, L.; Hao, S.; Tao, S.; Jie, P. |
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Title |
Numerical simulation on particle density and reaction pathways in methane needle-plane discharge plasma at atmospheric pressure |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Wuli xuebao |
Abbreviated Journal |
Acta Phys Sin-Ch Ed |
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Volume |
67 |
Issue |
8 |
Pages |
085202 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Methane needle-plane discharge has practical application prospect and scientific research significance since methane conversion heavy oil hydrogenation is formed by coupling methane needle-plane discharge with heavy oil hydrogenation, which can achieve high-efficient heavy oil hydrogenation and increase the yields of high value-added light olefins. In this paper, a two-dimensional fluid model is built up for numerically simulating the methane needle-plane discharge plasma at atmospheric pressure. Spatial and axial distributions of electric intensity, electron temperature and particle densities are obtained. Reaction yields are summarized and crucial pathways to produce various kinds of charged and neutral particles are found out. Simulation results indicate that axial evolutions of CH3+ and CH4+ densities, electric intensity and electron temperature are similar and closely related. The CH5+ and C2H5+ densities first increase and then decrease along the axial direction. The CH3 and H densities have nearly identical spatial and axial distributions. Particle density distributions of CH2, C2H4 and C2H5 are obviously different in the area near the cathode but comparatively resemblant in the positive column region. The CH3+ and CH4+ are produced by electron impact ionizations between electrons and CH4. The CH5+ and C2H5+ are respectively generated by molecular impact dissociations between CH3+ and CH4 and between CH4+ and CH4. Electron impact decomposition between electrons and CH4 is a dominated reaction to produce CH3, CH2, CH and H. The reactions between CH2 and CH4 and between electrons and C2H4 are critical pathways to produce C2H4 and C2H2, respectively. In addition, the yields of electron impact decomposition reactions between electrons and CH4 and reactions between CH2 and CH4 account for 52.15% and 47.85% of total yields of H-2 respectively. |
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Wos |
000443194600017 |
Publication Date |
0000-00-00 |
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ISSN |
1000-3290 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.624 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 0.624 |
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Call Number |
UA @ lucian @ c:irua:153771 |
Serial |
5120 |
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