Computational study of hydrostatic pressure effect on MgSiO3 perovskite oxide for photocatalytic water splitting application

MK Masood, W Khan, MM Alam - International Journal of Hydrogen Energy, 2024 - Elsevier
Despite the challenges of develo** efficient photocatalysts for water splitting, we
demonstrate that MgSiO 3 perovskite oxide, under applied external stress, significantly …

Unraveling the complexities of A2NaMoCl6 (A= Cs, Rb) halide double perovskites through theoretical methods

A El-marghany, K Muhammad, M Sajid, M Nazar… - Journal of Physics and …, 2025 - Elsevier
This study explores the structural, electronic, magnetic, optical, mechanical and
thermoelectric (TE) properties of halide double perovskites (HDPs) A 2 NaMoCl 6 (A= Cs …

The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application

MK Masood, W Elaggoune, K Chaoui, S Bibi… - Materials Science in …, 2025 - Elsevier
We exploited density functional theory (DFT) to conduct a thorough examination of the
structural, mechanical, electronic, magnetic, thermodynamic, optical, and hydrogen storage …