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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Effect of sulphur vacancy on geometric and electronic structure of MoS2 induced by molecular hydrogen treatment at room temperature

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Title
Effect of sulphur vacancy on geometric and electronic structure of MoS2 induced by molecular hydrogen treatment at room temperature
Author
Kim, Byung HoonPark, MinLee, MinohBaek, Seung JaeJeong, Hu YoungChoi, MinChang, Sung JinHong, Won G.Kim, Tae KyungMoon, Hoi RiPark, Yung WooPark, NoejungJun, Yongseok
Keywords
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MONOLAYER MOS2; TRANSISTORS; ADSORPTION; CATALYSTS; GRAPHENE; LAYERS; H-2; EVOLUTION
Issue Date
201310
Publisher
ROYAL SOC CHEMISTRY
Citation
RSC ADVANCES, v.3, no.40, pp.18424 - 18429
Abstract
Investigations into the interaction between molecular hydrogen and molybdenum disulphide have been in increasing demand to improve the understanding of the hydrodesulphurisation process, especially the creation of sulphur vacancies which result in coordinatively unsaturated sites in MoS 2. Here we present comprehensive studies of the structural and electronic modulation caused by exposure of MoS2 to H2 over a low temperature range, which may be helpful for industrial applications. Detail investigations were conducted with Raman spectroscopy, high resolution transmission electron microscopy (HRTEM), and electrical transport properties as a function of H2 gas pressure up to 24 bar from 295 K to 350 K. Upon exposure to H2, we observed bond-softening using Raman spectroscopy, a decrease in d-spacing from the TEM results, and an increase in conductance, all of which are consistent with the first-principles calculations. The results demonstrate the formation of sulphur vacancies even under low H2 pressure at low temperature.
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DOI
http://dx.doi.org/10.1039/c3ra42072h
ISSN
2046-2069
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UCRF_Journal Papers

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