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Computational Exploration of APH6 (A = Na, K) Hydrides as High-Performance Materials for Hydrogen Storage and Photocatalytic Fuel Cell Applications using ab-initio and AIMD approach
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DOI：10.1016/j.fuproc.2026.108462.png)
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Abstract
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• Structural, thermodynamic, electronic, optical, and photocatalytic properties of APH6 (A = Na, K) were investigated. • Elastic constant evaluations satisfy Born stability criteria. • Hydrogen storage capacities of NaPH6 (10.08 wt%) and KPH6 (7.95 wt%) surpass the U.S. DOE target. • NaPH6 has a 1.32 eV direct band gap, while KPH6 has a 2.68 eV indirect gap, both suitable for visible-light devices.
Keywords:
DFT and AIMD simulations
Hydrogen storage capacities
Electronic properties
Photocatalytic properties
Optical properties
Mechanical properties
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