Investigation of Ordered TiMC and TiMCT2 (M = Cr and Mo; T = O and S) MXenes as High-Performance Anode Materials for Lithium-Ion Batteries

First-principles calculations were used to assess the potential of ordered TiMC and TiMCT2 (M = Cr, Mo; T = O, S) monolayers as high-performance anode materials of lithium-ion batteries (LIBs). The predicted results reveal that Li can easily adsorb on the surfaces of TiMC monolayers, especially on the TiMCT2 monolayers. The density of states analysis shows that TiMC (M = Cr and Mo) and TiCrCO2 monolayers exhibit metallicity with good intrinsic advantages for the application of LIBs. The calculated lowest Li-ion diffusion barriers of pristine TiCrC and TiMoC monolayers on the Ti surface are 0.031 and 0.049 eV, which provide an excellent charge/discharge rate in anode materials. Furthermore, the theoretical capacity of TiCrC is 479 mAh g–1 when the concentration of Li reaches 2, and TiMoC will exhibit a large theoretical capacity when the open circuit voltage drops to 0 V. In addition, TiCrCO2 exhibits relatively high theoretical capacity (373 mAh g–1). Among all studied materials, pristine TiMC (M = Cr and Mo) and functionalized TiCrCO2 monolayers should be promising candidates as anode materials for LIBs.