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High-capacity reversible hydrogen storage in Na-decorated Al-N-O nanocluster: a DFT-D3 study
S Almenia1, Kamal A Soliman2, S Abdel Aal3
1Department of Chemistry, College of Science, Qassim University, Buraidah, Saudi Arabia.
Scientific Reports
|July 19, 2026
Summary
A novel sodium-decorated aluminum nitride oxide nanocluster shows promise for solid-state hydrogen storage. This material exhibits reversible hydrogen adsorption and desorption, potentially meeting clean energy targets.
Area of Science:
- Materials Science
- Computational Chemistry
- Energy Storage
Background:
- Efficient and reversible hydrogen storage is crucial for advancing clean energy technologies.
- Current materials face challenges in achieving desired storage capacities and release temperatures.
Purpose of the Study:
- To investigate the potential of a Na-decorated Al4N4O2 nanocluster for solid-state hydrogen storage.
- To evaluate the structural stability, hydrogen adsorption properties, and reversibility of the proposed material.
Main Methods:
- Density Functional Theory (DFT-D3) calculations.
- Projected Density of States (PDOS), Time-Dependent DFT (TD-DFT), Quantum Theory of Atoms in Molecules (QTAIM), and Reduced Density Gradient (RDG) analyses.
- Ab initio molecular dynamics simulations.
Main Results:
- The Al4N4O2 nanocluster decorated with Na exhibits structural stability and significant electronic polarization.
- Dual adsorption sites facilitate polarization-induced physisorption of H2 with reversible adsorption energies (-0.470 to -0.309 eV/H2).
- Predicted reversible hydrogen release at 244-347 K with a gravimetric capacity of 20.13 wt%.
Conclusions:
- The Na-decorated Al4N4O2 nanocluster is a promising candidate for efficient solid-state hydrogen storage.
- The material's properties align with and exceed targets set by the Department of Energy (DOE) for clean energy applications.
Keywords:
DFT-D3 calculationsDesorption enthalpyHydrogen physisorptionHydrogen storageNa-decorated Al–N–O cluster
