SCHEDULED MAINTENANCE
Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration†
Abstract
In recent years, search for applicable bidimensional (2D) hydrogen storage materials with high capacity and excellent H2 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-B4N4) 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-B4N4 system were evaluated at 300 K using ab initio molecular dynamics (AIMD) calculations. Moreover, Li-decorated double-sided t-B4N4 can store up to 32H2 molecules with an average hydrogen adsorption energy of 0.217 eV per H2 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 H2 molecule diffusion kinetics is faster on the t-B4N4 surface than that on t-graphene and graphene.
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