Phase transition and electrochemical properties of S-functionalized MXene anodes for Li-ion batteries: a first-principles investigation

The advancement of anode materials for achieving high energy storage is a crucial topic for high-performance Li-ion batteries (LIBs). Here, first-principles calculations were used to conduct a thorough and systematic investigation into lithium storage properties of MXenes with new S functional groups as LIB anode materials. Density of states, diffusion energy barriers, open circuit voltages and storage capacities were calculated to comprehensively evaluate the lithium storage properties of S-functionalized MXenes. Based on the computational results, Ti