This study aims to evaluate the feasibility and usefulness of using the B3O3 monolayer as a two-dimensional material for hydrogen storage. To enhance the hydrogen adsorption, we incorporate Li atoms to decorate the monolayer. We analyze the system’s adsorption energy and electronic structure using density functional theory. Additionally, we perform molecular dynamics simulations to confrm the system’s stability under dynamic and thermal conditions. Our study reveals that the optimal confguration for hydrogen storage involves 2 lithium atoms per unit cell, resulting in a highly desirable adsorption energy of−0.23 eV/H2. Furthermore, the system exhibits a gravimetric capacity of 12.07 wt% and possesses the capability to release hydrogen around room temperature. Based on these promising fndings, we establish the promising application of the 2Li/B3O3 adsorbent medium for hydrogen storage
