Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2
Artikel i vetenskaplig tidskrift, 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.

MoS2

First-principles

Phase transition

Structural stability

Författare

H. He

Beijing University of Posts and Telecommunications

P. F. Lu

Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences

Beijing University of Posts and Telecommunications

L. Wu

Beijing University of Posts and Telecommunications

C. F. Zhang

Beijing Computational Science Research Center

Y. X. Song

Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences

P. F. Guan

Beijing Computational Science Research Center

Shu Min Wang

Chalmers, Mikroteknologi och nanovetenskap (MC2), Fotonik

Nanoscale Research Letters

1931-7573 (ISSN) 1556-276X (eISSN)

Vol. 11 330

Ämneskategorier

Oorganisk kemi

DOI

10.1186/s11671-016-1550-2