MoSe2 monolayer as a two-dimensional anode material for lithium-ion batteries: A first-principles study
Yaning Liu, Xin Zhang, Cong Li, Nan Gao, Hongdong Li
Abstract
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 .