TY - JOUR
T1 - Computational strategy to explore AlMgX3 (X = F, Cl, Br, I, H) perovskites for energy applications
AU - Amin, Abu Bakr
AU - Naeem, Hamza
AU - Pervaiz, Saba
AU - Anjum, Fahad
AU - Wang, Yangwei
AU - Rizwan, Muhammad
AU - Long, Pengcheng
N1 - Publisher Copyright:
© 2026 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.
PY - 2026/7/27
Y1 - 2026/7/27
N2 - The growing demand for clean energy and the limits of fossil-fuel hydrogen require stable, tunable materials for photocatalytic water splitting and solid-state hydrogen storage. First-principles study of AlMgX3 (X = F, Cl, Br, I, H) covering structural, mechanical, electronic, optical, phonon, thermodynamic, photocatalytic, and hydrogen storage properties. All compounds stabilize in the cubic Pm-3m phase; formation energies confirm stability. Elastic constants satisfy Born–Huang criteria; AlMgCl3, AlMgBr3, and AlMgI3 are ductile, while AlMgF3 and AlMgH3 are brittle. Electronic results: GGA-PBE band gaps 1.208–3.180 eV, increasing to 2.174–4.082 eV with HSE06; AlMgH3 remains metallic. DOS/PDOS show p-state dominance near halide band edges. Optical spectra exhibit strong UV–visible absorption and high dielectric response. Phonon and thermodynamic analysis confirm phase stability. AlMgCl3 and AlMgBr3 straddle redox levels, enabling UV water splitting; AlMgH3 shows 5.57 wt% H2 storage. AlMgX3 perovskites are promising for energy applications.
AB - The growing demand for clean energy and the limits of fossil-fuel hydrogen require stable, tunable materials for photocatalytic water splitting and solid-state hydrogen storage. First-principles study of AlMgX3 (X = F, Cl, Br, I, H) covering structural, mechanical, electronic, optical, phonon, thermodynamic, photocatalytic, and hydrogen storage properties. All compounds stabilize in the cubic Pm-3m phase; formation energies confirm stability. Elastic constants satisfy Born–Huang criteria; AlMgCl3, AlMgBr3, and AlMgI3 are ductile, while AlMgF3 and AlMgH3 are brittle. Electronic results: GGA-PBE band gaps 1.208–3.180 eV, increasing to 2.174–4.082 eV with HSE06; AlMgH3 remains metallic. DOS/PDOS show p-state dominance near halide band edges. Optical spectra exhibit strong UV–visible absorption and high dielectric response. Phonon and thermodynamic analysis confirm phase stability. AlMgCl3 and AlMgBr3 straddle redox levels, enabling UV water splitting; AlMgH3 shows 5.57 wt% H2 storage. AlMgX3 perovskites are promising for energy applications.
KW - Density functional theory
KW - HER
KW - Hydrogen storage
KW - OER
KW - Optical properties
KW - Perovskite
UR - https://www.scopus.com/pages/publications/105043493752
U2 - 10.1016/j.ijhydene.2026.156291
DO - 10.1016/j.ijhydene.2026.156291
M3 - Article
AN - SCOPUS:105043493752
SN - 0360-3199
VL - 254
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
M1 - 156291
ER -