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Structural Properti...
Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2
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- He, H. (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Lu, P. F. (författare)
- Chinese Academy of Sciences,Beijing University of Posts and Telecommunications (BUPT)
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- Wu, L. (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Zhang, C. F. (författare)
- Beijing Computational Science Research Center
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- Song, Y. X. (författare)
- Chinese Academy of Sciences
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- Guan, P. F. (författare)
- Beijing Computational Science Research Center
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- Wang, Shu Min, 1963 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2016-07-15
- 2016
- Engelska.
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Ingår i: Nanoscale Research Letters. - : Springer Science and Business Media LLC. - 1556-276X .- 1931-7573. ; 11:1
- Relaterad länk:
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http://publications.... (primary) (free)
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https://nanoscaleres...
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS2. Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS2 over the 1H phase through adsorption of Na atoms. The type of distortion depends on the concentration of adsorbed Na atoms and changes from zigzag-like to diamond-like with the increasing of adsorbed Na atom concentrations. Our calculations show that the phase transition from 1H-MoS2 to 1T-MoS2 can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS2 monolayer. These results indicate that MoS2 is one of potential negative electrodes for Na-ion batteries.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Nyckelord
- First-principles
- Phase transition
- Structural stability
- MoS2
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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