Abstract
AbstractSubstantial effort has been made to search for electrode materials of Na‐ion batteries with high energy/power density. The application of S‐saturated zigzag MoS2 nanoribbons (MoS2NRs) for Na‐ion batteries has been explored through density function theory (DFT). The theoretical maximum specific capacity reaches 386.4 mAh•g−1 via double‐side and special edge adsorption mode. The electronic structure reveals that there exists charge transfer between Na and MoS2NRs. The diffusion barrier on MoS2NRs (0.17 eV) is much lower than that of bulk MoS2 (1.15 eV), indicating an excellent diffusion kinetics. In addition, the S‐edge in MoS2NRs plays a key role. Firstly, the Mo edge was half saturated by S, which helps to stabilize the MoS2NRs as well as offer more intercalation sites for Na. On the other hand, Na migrates much faster on the S edge route in MoS2NRs. Our computational results show that S‐saturated MoS2NRs exhibit a great potential as electrode materials for Na‐ion batteries with high performance.
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