Edge Engineering of MoS2 Nanoribbons as High Performance Electrode Material for Na-ion Battery: A First-Principle Study

Substantial 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 (MoS(2)NRs) 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 MoS(2)NRs. The diffusion barrier on MoS(2)NRs (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 MoS(2)NRs plays a key role. Firstly, the Mo edge was half saturated by S, which helps to stabilize the MoS(2)NRs as well as offer more intercalation sites for Na. On the other hand, Na migrates much faster on the S edge route in MoS(2)NRs. Our computational results show that S-saturated MoS(2)NRs exhibit a great potential as electrode materials for Na-ion batteries with high performance.