Stability and hydrogen storage performance of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides via DFT and AIMD

RSC Advances 2026 Open access

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Authors: Muhammad Kaleem, Malik Muhammad Asif Iqbal, Asif Nawaz Khan
DOI: 10.1039/d5ra08708b
Cited by: 24
References: 68

Abstract

This study aims to provide a comprehensive first-principles investigation, based on density functional theory (DFT) using the GGA-PBE functional, of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides that crystallize in the Fm 3̄ m (225) space group.

Fields of Study & Subjects

Hydrogen Storage and Materials Thermal Expansion and Ionic Conductivity Advanced Battery Materials and Technologies

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
2
Pages
995–1007
Publication date
1 January 2026
Language
EN