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July 19, 2026Scientific ReportsOpen Access

High-capacity reversible hydrogen storage in Na-decorated Al–N–O nanocluster: a DFT-D3 study

S. Almenia Kamal A. Soliman S. Abdel Aal

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Key Points

The aim is to explore the reversible hydrogen storage capacity of Na-decorated Al–N–O nanoclusters using DFT-D3 calculations.
Utilized DFT-D3 (Density Functional Theory with D3 correction) to model Na-decorated Al–N–O nanoclusters.
Predicted hydrogen release temperatures between 244-347 K.
Calculated gravimetric hydrogen capacity.
Achieved a predicted gravimetric hydrogen capacity of 20.13 wt%, surpassing the DOE 2025 target.
Demonstrated effective and reversible hydrogen release in the specified temperature range.

Implication

This DFT-D3 study demonstrates reversible hydrogen release in aluminum nanoclusters, suggesting potential for efficient energy storage.

Abstract

, suggesting reversible hydrogen release at 244-347 K. The predicted gravimetric capacity reaches 20.13 wt%, exceeding the DOE 2025 target.

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Cite This Study

Almenia et al. (2026) studied this question.

synapsesocial.com/papers/6a605cf44163e025518d72b3 https://doi.org/10.1038/s41598-026-61747-5

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