Author

Sikandar Azam

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Open access Aug 2026

First-principles investigation of A2SnH6 (A = Li, Na, K) double perovskite hydrides for energy conversion applications

This study explores the solid-state hydrogen storage capacity of A 2 SnH 6 (A = Li, Na, K) double perovskite hydrides. The substitution of Li with Na and K leads to an increase in lattice parameters from 7.56 to 7.73 and 7.99 Å. The enthalpy of formation and AIMD computation confirm their thermodynamic and ther...

Usman Saeed, Ghulam M. Mustafa, N. A. Noor et al. · Scientific Reports · 0 citations

Open access Aug 2026

Molecular-level DFT analysis of phosphoric acid binding, hydrogen-bond cooperativity, and local proton transfer in poly(vinyl alcohol)/citric acid membrane models

A systematic density functional theory study of hydrogen bonding, cooperative binding, and Grotthuss proton transfer in PVA/CA/H₃PO₄ proton exchange membranes is presented. Twenty-three calculations were performed at the B3LYP-D3BJ/6-31G* level using ORCA 6.1.1, encompassing geometry optimisation, potential energy surf...

Shahid Ali, Faiq Umar, Sikandar Azam · Polymer Bulletin · 0 citations