Theoretical Investigation of a Novel Two-Dimensional Non-MXene Mo₃C₂ as a Prospective Anode Material for Li- and Na-Ion Batteries.

ABSTRACT: A new two-dimensional (2D) non-MXene transition metal carbide, Mo₃C₂, was found using the USPEX code. Comprehensive first-principles calculations show that the Mo₃C₂ monolayer exhibits thermal, dynamic, and mechanical stability, which can ensure excellent durability in practical applications. The optimized structures of Li_x@(3×3)-Mo₃C₂ (x = 1-36) and Na_x@(3×3)-Mo₃C₂ (x = 1-32) were identified as prospective anode materials. The metallic Mo₃C₂ sheet exhibits low diffusion barriers of 0.190 eV for Li and 0.118 eV for Na and low average open circuit voltages of 0.31-0.55 V for Li and 0.18-0.48 V for Na. When adsorbing two layers of adatoms, the theoretical energy capacities are 344 and 306 mA h g^-1 for Li and Na, respectively, which are comparable to that of commercial graphite. Moreover, the Mo₃C₂ substrate can maintain structural integrity during the lithiation or sodiation process at high temperature. Considering these features, our proposed Mo₃C₂ slab is a potential candidate as an anode material for future Li- and Na-ion batteries.

SUBMITTER: Xue B 

PROVIDER: S-EPMC11312968 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature