DOI: 10.1039/d6cp00059b ISSN: 1463-9076
K 2 LiXH 6 (X = Zr, Mn) double perovskite hydrides for hydrogen storage: a DFT and AIMD investigation
Malik Muhammad Asif Iqbal, Muhammad Kaleem, Asif Nawaz KhanK 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.