First-Principles Study to Investigate the Structural, Electronic, Magnetic, and Mechanical Properties of Sn-Based Hydride Perovskites XSnH3(X = Li, Na, K) for Hydrogen Storage Application

Nur Aqilah  Zamri; Ahmad Fairoz  Aziz; Nur Hafiz Hussin; Mohd Hazrie  Samat; Mohamad Fariz  Mohamad Taib; Oskar Hasdinor  Hassan

doi:10.24191/srj.v23i1.41628

Authors

Nur Aqilah Zamri Faculty of Applied Sciences, Universiti Teknologi MARA, Cawangan Pahang, Kampus Jengka 26400 Jengka, Pahang, Malaysia
Ahmad Fairoz Aziz Faculty of Applied Sciences, Universiti Teknologi MARA, Cawangan Pahang, Kampus Jengka 26400 Jengka, Pahang, Malaysia
Nur Hafiz Hussin Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM), 26400 Jengka, Pahang, Malaysia
Mohd Hazrie Samat Physics Section, School of Distance Education, Universiti Sains Malaysia, 11800 USM, Pulau Pinang, Malaysia
Mohamad Fariz Mohamad Taib Faculty of Applied Science, Universiti Teknologi Mara, 40450 Shah Alam, Selangor, Malaysia
Oskar Hasdinor Hassan Faculty of Arts and Design, Universiti Teknologi Mara, 40450 Shah Alam, Selangor, Malaysia

DOI:

https://doi.org/10.24191/srj.v23i1.41628

Keywords:

First principles, Density functional theory, Hydrogen storage

Abstract

This work presents a first-principles density functional theory (DFT) investigation of the structural, electronic, magnetic, and mechanical properties of cubic hydride perovskites XSnH3 (X = Li, Na, K) for hydrogen storage applications. All compounds crystallize in the Pm3m (#221) structure with negative cohesive energies, confirming thermodynamic stability. The optimized lattice constants increase systematically from LiSnH3 (4.20 Å) to NaSnH3 (4.26 Å) and KSnH3 (4.35 Å). Electronic band structures and density of states reveal metallic behavior with 0.00 eV band gaps, while spin-polarized calculations indicate antiferromagnetic ordering. Mechanical analysis shows that KSnH3 is the hardest compound, NaSnH₃ exhibits the greatest toughness, and LiSnH3 is relatively brittle. Gravimetric hydrogen storage capacities were calculated as 2.35% (LiSnH3), 2.09% (NaSnH3), and 1.88% (KSnH3). Among them, LiSnH3 demonstrates the highest potential as a solid-state hydrogen storage medium. These findings provide new insights into the structure–property relationships of Sn-based hydride perovskites and establish their promise as candidates for next-generation hydrogen storage technologies.

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First-Principles Study to Investigate the Structural, Electronic, Magnetic, and Mechanical Properties of Sn-Based Hydride Perovskites XSnH3(X = Li, Na, K) for Hydrogen Storage Application

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