Oxygen/sulfur decorated 2D MXene V2C for promising lithium ion battery anodes

Abstract Two-dimensional MXene V2C is a promising anode candidate for lithium ion battery. However, the fluorination or hydroxylation bonded to V2C hinders the fast Li ion transportation, and consequently decreases the lithium capacity significantly. In this work we investigate the possibility of V2CT2 (T O, S) for LIB anodes by first-principles calculation. The calculation results indicate that compared with V2CF2 or V2C(OH)2, V2CT2 terminated with oxygen or sulfur possesses a superior electrochemical performance and retains metallic conductivity. In addition, a large absorption energy and a low diffusion barrier of Li atom are found in V2CT2 (T O, S), which may render the MXenes excellent energy storage capacity and charge/discharge rate. Therefore, the oxygen/sulfur decorated V2C would be a promising lithium ion battery anode material.