MoSe2 monolayer as a two-dimensional anode material for lithium-ion batteries: A first-principles study

Nowadays, finding applicable electrode materials with high energy density and high cycle stability is highly desired in the field of lithium-ion batteries. MoSe 2 monolayer has been experimentally synthesized and shows satisfactory metal anchoring capability, making it a potential candidate for energy storage devices. In this work, first-principles calculations are employed to investigate the potential of MoSe 2 monolayers with different phases (1T, 1T′ and 1H) as anode materials . The results show that 1T′-MoSe 2 monolayer has excellent thermal, dynamical and mechanical stability. In addition, 1T′-MoSe 2 monolayer exhibits metallic property under Li adsorption, ensuring good electrical conductivity for efficient electron transport . The Li atom has a low diffusion barrier of 0.299 eV on 1T′-MoSe 2 monolayer, which results in a good charge-discharge rate. 1T′-MoSe 2 monolayer has a maximum Li storage capacity of 422 mA h/g and an open-circuit voltage of 0.21 V. Our work reveals the application of 1T′-MoSe 2 monolayer as an anode material for lithium-ion batteries and promotes the design of energy storage materials based on two-dimensional transition metal dichalcogenides . • Feasibility of MoSe 2 monolayer as an anode material is studied. • 1T′-MoSe 2 monolayer exhibits metallic properties after Li atom adsorption. • Li diffusion on 1T′-MoSe 2 is fast with an energy barrier of 0.299 eV. • 1T′-MoSe 2 has high capacity (422 mA h/g) and low open-circuit voltage (0.21 V).