Exploring the enhanced anode performance of BN/TiS2 heterostructures for Li/Na/K-ion batteries via first-principles calculations

Abstract

As electric vehicles and portable electronics advance, the demand for high-performance batteries is surging. This study delves into BN/TiS₂ heterostructures as potential anode materials for Li/Na/K ion batteries through first-principles calculations. Density functional theory (DFT) was used to optimize the geometric structure of the BN/TiS₂ heterostructure, calculate its electronic band structure, and analyze the adsorption behavior of Li/Na/K ions. The climbing-image nudged elastic band (CI-NEB) method was used to determine the diffusion pathways and energy barriers of these ions within the heterostructure. Additionally, the open-circuit voltage (OCV) and theoretical capacity of the heterostructure for Li, Na, and K ions were calculated. BN/TiS₂ has a unique electronic structure and metallic properties. It provides multiple binding sites for Li/Na/K ions with low diffusion barriers and moderate capacity. It shows great potential as an anode material for Li/Na/K-ion batteries.