Metal decorated carbon-doped BN fullerenes as highly efficient materials to solid-state hydrogen storage: Insights from DFT calculations

Key Points

• The study aims to evaluate Li- and Sc-decorated carbon-doped B12N12 nanocages for their efficiency in reversible hydrogen storage.
• Utilized density functional theory calculations to assess material properties
• Examined the effects of metal decoration on hydrogen storage capacity
• Investigated hydrogen interactions at various binding sites
• Li and Sc decorations significantly enhance hydrogen storage capacity
• Carbon doping improves stability and reversibility of hydrogen adsorption
• DFT calculations indicate optimal configurations for increased efficiency