Enhanced Li Adsorption and Diffusion on MoS2 Zigzag Nanoribbons by Edge Effects: A Computational Study

By means of density functional theory computations, we systematically investigated the adsorption and diffusion of Li on the 2-D MoS2 nanosheets and 1-D zigzag MoS2 nanoribbons (ZMoS2NRs), in comparison with MoS2 bulk. Although the Li mobility can be significantly facilitated in MoS2 nanosheets, their decreased Li binding energies make them less attractive for cathode applications. Because of the presence of unique edge states, ZMoS2NRs have a remarkably enhanced binding interaction with Li without sacrificing the Li mobility, and thus are promising as cathode materials of Li-ion batteries with a high power density and fast charge/discharge rates.