Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration.

In recent years, search for applicable bidimensional (2D) hydrogen storage materials with high capacity and excellent H physisorption properties has attracted considerable attention from scientists and researchers. According to the rational design, and using first-principles calculations, we propose a t-graphene-like boron nitride monolayer (t-BN) for hydrogen storage application by replacing C atoms in t-graphene with B and N atoms. The thermal stability and polarization mechanisms of lithium atoms adsorbed at the center of octagons on the t-BN system were evaluated at 300 K using molecular dynamics (AIMD) calculations. Moreover, Li-decorated double-sided t-BN can store up to 32H molecules with an average hydrogen adsorption energy of 0.217 eV per H and a maximum hydrogen storage capacity of 12.47 wt%. The reversibility of adsorbed hydrogen was checked and the calculated desorption temperature was 161 K, much higher than the critical point for hydrogen. Based on diffusion barriers, the H molecule diffusion kinetics is faster on the t-BN surface than that on t-graphene and graphene.