Abstract
Oxygen functionalized MXenes are promising candidates for anode materials of Li ion batteries (LIBs), however, have intrinsic drawbacks. Sulfur functionalized MXenes are new potential anode materials for LIBs. A comparative study on O-terminated and S-terminated M2C MXenes was performed to evaluate their performance as anode for LIBs by first-principles calculations. The formation energy, stability, electrical conductivity, Li-ion adsorption, Li-ion diffusion, and capacity have been compared. All the studied M2CT2 (T = O, S) MXenes are stable. When metal elements of MXenes in Group IVB, the S-terminated M2C MXenes exhibit enhanced electrical conductivity than corresponding O-terminated MXenes. Some S-terminated MXenes have lower OCV than corresponding O-terminated ones. The O-terminated M2C (M = Mo) and S-terminated M2C MXenes (M = Cr, Mo) present high capacities. The diffusion barriers of Li ion on the S-terminated M2C MXenes (M = Ti, Zr, Hf, Nb, Ta) are lower than those of O-terminated MXenes. Cr2CS2 and Mo2CS2 exhibit high overall electrochemical performance for LIBs anode materials.
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