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.

中文翻译：

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选择锂修饰后类 t-石墨烯二维氮化硼的储氢性能改善

近年来，寻找具有高容量和优异H ₂物理吸附性能的适用二维（2D）储氢材料引起了科学家和研究人员的广泛关注。根据合理的设计，并使用第一性原理计算，我们提出了一种用于储氢应用的t-石墨烯类氮化硼单层（tB ₄ N _{4 ），将t-石墨烯中的C原子替换为B和N原子。}使用从头算分子动力学 (AIMD) 计算在 300 K 下评估了 tB ₄ N ₄系统上八边形中心吸附的锂原子的热稳定性和极化机制。此外，锂装饰的双面 tB₄ N ₄可以储存多达32_{个H 2}分子，平均氢吸附能为0.217 eV/H ₂，最大储氢容量为12.47 wt%。检查了吸附氢的可逆性，计算出的解吸温度为 161 K，远高于氢的临界点。基于扩散势垒， _{tB 4} N _{4表面的H 2}分子扩散动力学比t-石墨烯和石墨烯上的快。