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- Title
Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS.
- Authors
He, Hai; Lu, Pengfei; Wu, Liyuan; Zhang, Chunfang; Song, Yuxin; Guan, Pengfei; Wang, Shumin
- Abstract
First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS. Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS 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-MoS to 1T-MoS can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS monolayer. These results indicate that MoS is one of potential negative electrodes for Na-ion batteries.
- Subjects
PHASE transitions; MOLYBDENUM sulfides; MONOMOLECULAR films; SODIUM; ADSORPTION (Chemistry); ELECTROCHEMICAL analysis; STRUCTURAL stability
- Publication
Nanoscale Research Letters, 2016, Vol 11, Issue 1, p1
- ISSN
1931-7573
- Publication type
Article
- DOI
10.1186/s11671-016-1550-2