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

Context: We study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX (molybdenum disulfide MoS, molybdenum diselenide MoSe, molybdenum ditelluride MoTe). The stability is studied by calculating cohesive energy and formation energy.