First-principles study of the catalytic performance of sulfur cathode host Co3Mo3N

Lithium-sulfur (Li-S) batteries is a promising battery system for next-generation energy storage systems due to their high theoretical specific capacity, energy density, low cost, and environmental friendliness. Co3Mo3N can effectively anchor and catalyze the conversion of lithium polysulfides (LiPSs), thereby accelerating electrochemical reaction kinetics and giving LiPSs outstanding electrochemical properties. This work simulates the effect of LiPSs on the surface of Co3Mo3N(1 1 1) through first-principles calculations. This interaction between sulfur and metal occurs, forming covalent bonds. Co3Mo3N(1 1 1) surface adsorbs Li2S, which the Co-Mo bridge site has the lowest energy and is the best adsorption site. LiPSs were placed on the surface of Co3Mo3N(1 1 1) in two ways: horizontally and vertically. Co3Mo3N can adsorb and catalyze LiPSs in both extreme adsorption states. The horizontal adsorption position has better adsorption catalytic ability for LiPSs. This work provides theoretical support for the good catalytic effect of Co3Mo3N on LiPSs, and is expected to promote the use and development of bimetallic nitrides in lithium-sulfur batteries.