Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2
Journal article, 2016
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.
First-principles
Phase transition
Structural stability
MoS2
Author
H. He
Beijing University of Posts and Telecommunications (BUPT)
P. F. Lu
Chinese Academy of Sciences
Beijing University of Posts and Telecommunications (BUPT)
L. Wu
Beijing University of Posts and Telecommunications (BUPT)
C. F. Zhang
Beijing Computational Science Research Center
Y. X. Song
Chinese Academy of Sciences
P. F. Guan
Beijing Computational Science Research Center
Shu Min Wang
Chalmers, Microtechnology and Nanoscience (MC2), Photonics
Nanoscale Research Letters
1931-7573 (ISSN) 1556-276X (eISSN)
Vol. 11 1 330Subject Categories
Inorganic Chemistry
DOI
10.1186/s11671-016-1550-2