Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS(2)

First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS(2). Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS(2) 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(2) to 1T-MoS(2) can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS(2) monolayer. These results indicate that MoS(2) is one of potential negative electrodes for Na-ion batteries.