Enhanced electrochemical performance of 2D hydrogen boride under strain: A DFT study for lithium-ion batteries

Hydrogen boride (HB), a novel two-dimensional material, has recently been synthesized, exhibiting significant electrochemical properties. This study employs first-principles calculations to explore the effects of strain on enhancing its performance for lithium-ion batteries (LIBs). Our calculations reveal that the adsorption energy of lithium (Li) on HB decreases improves under 6 % strain. Additionally, Li adsorption on HB is isotropic across all directions of strain. The energy barrier for Li migration is also reduced under 6 % strain, facilitating faster ion movement. HB demonstrates a high specific capacity of 1134 mAh/g for Li adsorption, showcasing its potential for energy storage. Furthermore, ab initio molecular dynamics (AIMD) simulations confirm the stability of the LiHB system at elevated temperatures. These findings suggest that HB, under strain, holds great promise as an anode material for rechargeable lithium-ion batteries.