This work reports hydrogen storage properties of pristine B₃CN₄ monolayer using first-principles calculations. We predict that the pristine B₃CN₄ monolayer can be a promising candidate for H₂ storage purpose which can adsorb up to six H₂ molecules with a hydrogen storage capacity of 10.7 wt%. The hydrogen adsorption energies fall within a range of 0.214-0.474 eV, which is an ideal range for the hydrogen storage. Hydrogen desorption can occur at 275 K and P =1 atm from B₃CN₄(6H₂) system. The interaction between H₂ molecules and B₃CN₄ nanosheet is strong enough to show significant changes in the TDOS of B₃CN₄ nanosheet before and after hydrogen storage. With an increase in the number of adsorbed H₂ molecules on B₃CN₄ nanosheet, there is an increase in hybridization between the two.

这项工作使用第一原理计算报告了原始B ₃ CN ₄单层的储氢特性。我们预测，原始的B ₃ CN ₄单层可以作为H ₂存储目的的有前途的候选者，它可以吸附多达六个H ₂分子，其氢存储容量为10.7 wt％。氢吸附能在0.214-0.474eV的范围内，这是储氢的理想范围。从B ₃ CN ₄（6H ₂）系统可以在275 K和P = 1 atm处发生氢解吸。H ₂分子与B ₃ CN ₄之间的相互作用纳米片的强度足以在储氢前后显示B ₃ CN ₄纳米片的TDOS发生显着变化。随着在B ₃ CN ₄纳米片上吸附的H ₂分子数目的增加，两者之间的杂交增加。