Hydrogen adsorption properties of pristine and scandium-decorated B₂₂⁻ nanobelt: A density functional theory study

چکیده مقاله

This density functional theory (DFT) study aims to assess the hydrogen adsorption capabilities of both bare and scandium (Sc)-decorated B₂₂⁻ nanobelts for hydrogen storage applications. We investigate the adsorption of progressively increasing quantities of H₂ molecules on the exohedral surface of the nanobelt, scrutinizing the associated molecular configurations, adsorption energies, and electronic characteristics. Our results demonstrate stable configurations that can accommodate up to 21H₂ molecules in both pristine and Sc-decorated forms, yielding hydrogen uptake efficiencies of 15.13 % and 13.04 %, respectively. Significantly, these configurations achieve a hydrogen weight percentage surpassing the U.S. Department of Energy's target of 5.5 wt%, with the maximum observed for the 21H₂/ B₂₂⁻ and 21H₂/Sc @B₂₂⁻ systems (15.13 wt% and 13.04 wt%, respectively). Given that all H₂ molecules are substantially adsorbed on the exterior surface, our findings indicate that both pristine and Sc-decorated B₂₂⁻ nanobelts are promising candidates for hydrogen storage applications. These insights have critical implications for the design of hydrogen storage materials and the fabrication of novel nanostructures aimed at enhancing hydrogen storage capacity. © 2025 Hydrogen Energy Publications LLC