Density Functional Theory Study on the Structure and Hydrogen Storage Performance of Hydrogen Boride Sheets

Hydrogen boride nanosheets (HB sheets), which are readily and reliably synthesized experimentally, have attracted attention as hydrogen storage materials. In this study, we performed density functional theory calculations of the HB sheets containing atomic vacancies to evaluate their hydrogen storage performance via hydrogen adsorption. Our results indicate that the adsorption of hydrogen molecules is enhanced by the introduction of a boron vacancy into the structure. Additionally, we re-evaluated the adsorption of a hydrogen molecule on the lithium-decorated HB sheet reported in a previous study, by employing a different set of computational parameters. Furthermore, by analyzing the electronic states, we discussed the underlying adsorption mechanisms. These findings indicate that structural modification alone could improve the hydrogen storage performance of the HB sheet.