K 2 LiXH 6 (X = Zr, Mn) double perovskite hydrides for hydrogen storage: a DFT and AIMD investigation

Physical Chemistry Chemical Physics 2026

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Authors: Malik Muhammad Asif Iqbal, Muhammad Kaleem, Asif Nawaz Khan
DOI: 10.1039/d6cp00059b
Cited by: 1
References: 74

Abstract

K 2 LiMnH 6 exhibits a desorption temperature within the practical hydrogen release window (233–333 K), while K 2 LiZrH 6 shows a slightly higher value, indicating more favorable thermodynamics for the Mn-based hydride.

Fields of Study & Subjects

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

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
27
Pages
16897–16907
Publication date
1 January 2026
Language
EN