Computational exploration of hydrogen storage potential in Mg 2 LiXH 6 (X = Ti, V) hydrides via DFT and AIMD simulations

RSC Advances 2026 Open access

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Authors: Malik Muhammad Asif Iqbal, Muhammad Kaleem, Amna Nasir, Asif Nawaz Khan, Muhamad Abaid Ullah
DOI: 10.1039/d6ra01881e
Cited by: 5
References: 68

Abstract

DFT, phonon, and AIMD investigations reveal that Mg 2 LiXH 6 (X = Ti, V) double perovskite hydrides possess excellent structural stability, favorable dehydrogenation temperatures, and achieve >5 wt% H 2 capacity for solid-state hydrogen storage.

Fields of Study & Subjects

Hydrogen Storage and Materials Thermal Expansion and Ionic Conductivity Hybrid Renewable Energy Systems

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
29
Pages
26896–26908
Publication date
1 January 2026
Language
EN