Exploring Ti2MoC2O2 MXene as a promising anode material for Lithium-ion batteries: a density functional theory study

The growing demand for high-performance lithium-ion batteries (LIBs) necessitates anode materials with favorable Li-storage capacity and transport kinetics. In this study, first-principles density functional theory (DFT) calculations are employed to investigate the structural, electronic, and electrochemical properties of oxygen-terminated Ti 2 MoC 2 O 2 MXene as a potential anode material for LIBs. The optimized structure exhibits favorable energetic stability, with a calculated formation energy of −3.42 eV atom −1 , while 10 ps ab initio molecular dynamics (AIMD) simulations at 300 K indicate preservation of the structural framework under the investigated conditions. Electronic-structure calculations reveal intrinsic metallic character, with states near the Fermi level dominated by Ti (3d) and Mo (4d) orbitals, supporting favorable electronic charge transport. Lithium adsorption calculations identify hollow sites as the most favorable adsorption configurations, with an adsorption energy of −2.06 eV. The calculated Li-migration barrier along the preferred pathway is 0.158 eV, corresponding to an estimated Li hopping rate of 2.13 × 10 10 s −1 vand an intrinsic diffusion coefficient of approximately 1.9 × 10 −9 m 2 s -1. The calculated stepwise lithiation voltages decrease from 2.07 to 1.07 V over the investigated Li-loading range. A stable four-Li configuration in the 2 × 2 × 1 supercell corresponds to a configuration-specific theoretical capacity of 108 mAh g −1 . Together, the favorable Li adsorption, thermodynamic lithiation behavior, low preferred-pathway migration barrier, and preservation of structural integrity during 10 ps AIMD simulations at 300 K indicate favorable intrinsic Li-storage and Li-transport characteristics of Ti 2 MoC 2 O 2 . These results support further investigation of Ti 2 MoC 2 O 2 as an anode material for lithium-ion batteries.