Computational Characterization of the Novel Ta<sub>2</sub>Se<sub>2</sub>C Transition Metal Carbo-Chalcogenide as Anode Material for Li and Na-Ion Batteries
Nicolas F. Martins, José A.S. Laranjeira, Bill D. Aparicio-Huacarpuma, Luiz Antônio Ribeiro, Júlio R. Sambrano
Abstract
High Resolution Image Download MS PowerPoint Slide Recent advances in two-dimensional materials have garnered increasing attention due to their potential in energy storage technologies, particularly as promising candidates for anodes in lithium and sodium-ion batteries. Among these materials, transition metal carbo-chalcogenides stand out by merging the structural stability of MXenes with the rich electronic properties of TMDs. In this work, we investigate the potential of the recently synthesized 2D Ta 2 Se 2 C monolayer as an anode material for Li- and Na-ion batteries using density functional theory (DFT) simulations. Structural, electronic, mechanical, and optical analyses show that Ta 2 Se 2 C is metallic, isotropic, and thermally stable. Adsorption studies reveal strong interactions between Li/Na atoms and the surface, along with favorable diffusion barriers of 0.26 and 0.11 eV, respectively. Theoretical storage capacities reach up to 404 mAh/g for both ions through a multilayer adsorption mechanism. The open-circuit voltage (OCV) remains positive across all stages of adsorption, averaging 0.34 V (Li) and 0.26 V (Na). Ab initio molecular dynamics (AIMD) simulations confirm that the fully lithiated and sodiated structures remain thermally stable. Overall, our findings highlight 2D Ta 2 Se 2 C as a competitive option for future high-performance anode materials in rechargeable battery technologies, motivating new theoretical and experimental investigations.