Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX 2 (X=S, Se, Te) monolayers for lithium-ion batteries application: A DFT study

Abstract

Abstract In this work, we study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX 2 (molybdenum disulfide MoS 2 , molybdenum diselenide MoSe 2 , molybdenum ditelluride MoTe 2 ). Using first principal calculations, structural and electronic proprieties of 2D material MoX 2 are determinate. The stability estimation by cohesive energy, formation energy, adsorption, theoretical capacity and path diffusion of Lithium are calculated. Our study findings suggest that the adsorption of Li on various sites on the surface of the MoX 2 monolayer maintains its semiconductor behavior, and MoX 2 demonstrates negative adsorption energies for Li-ion. All of this indicates that the MoX 2 is well suited as an anode material for lithium-ion batteries. Our research can offer new ideas for experimental and theoretical design and new anode materials for lithium-ion batteries (LIB).