期刊
MICROELECTRONIC ENGINEERING
卷 190, 期 -, 页码 63-67出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.mee.2018.01.012
关键词
First principle; H-2 adsorption; Doped monolayer MoS2
资金
- National Natural Science Foundation of China [61404037, 61376113]
Using first principle calculation, the adsorption of H-2 on monolayer MoS2 is investigated. To improve the performance of H-2 adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS2 to explore the effects of doped MoS2 on H-2 adsorption. The most stable position of H-2 adsorption is obtained after structure optimization. Comprehensive analysis of adsorption energy, state density, and Mulliken charge show that dopant atom enhances the orbital hybridization between H-2 and monolayer MoS2, increases the adsorption energy of H-2 and advances the charge transfer. Besides, multiple H-2 gas molecules adsorption is also considered, H-2 adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS2. (C) 2018 Elsevier B.V. All rights reserved.
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