Lattice-distorted lithiation behavior of a square phase Janus MoSSe monolayer for electrode applications.

ABSTRACT: Janus transition metal dichalcogenides with unique physical properties have recently attracted increasing research interest for their energy and catalytic applications. In this paper, we investigate the lithiation behavior of a square phase Janus MoSSe monolayer (1S-MoSSe) using first-principles calculations. Computational results show that a single Li atom energetically prefers to adsorb on the central site of the octagonal ring (O site) and on the S-layer side of 1S-MoSSe. The predicted energy barriers for Li diffusion are surface dependent and in the range of 0.33 to 0.51 eV, indicating the acceptable Li migration kinetics on 1S-MoSSe in comparison with other 2D TMD materials. Further thermodynamic analysis demonstrates that Li adsorption on 1S-MoSSe is energetically stable up to a Li c

SUBMITTER: Tang X 

PROVIDER: S-EPMC9418876 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature