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

Qamar Abuhassan; Luma Hussain Saleh; G. Padmapriya; Subhashree Ray; Amrita Pal; Renu Sharma; Arofat Inkhonova; Azam Nurilloevich Zoyidov; Sania Ibragimova; Varagunapandiyan Natarajan; Saiful Islam

doi:10.1039/d5nj04787k

January 1, 2026New Journal of Chemistry

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

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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

Implication

This research investigates hydrogen storage in carbon-doped B12N12 nanocages, suggesting effective storage methods.

Abstract

This research investigates the potential of Li- and Sc-decorated carbon-doped B12N12 nanocages for reversible hydrogen storage, utilizing density functional theory calculations. The introduction of carbon at boron or nitrogen sites...

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Cite This Study

Abuhassan et al. (2026) studied this question.

synapsesocial.com/papers/69df2c9ee4eeef8a2a6b1e14 https://doi.org/10.1039/d5nj04787k

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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