Systematic computational screening and design of double perovskites Q2LiMH6 (Q = K, Rb; M = Ga, In, Tl) for efficient hydrogen storage: A DFT and AIMD approach
Asif Hosen, Ahmad A. Mousa, Ebrahim Nemati‐Kande, Asif Nawaz Khan, Mohammed S. Abu-Jafar, Enrico Benassi, E.A. Elghmaz, N.S. Abd EL‐Gawaad, Jihad Asad
Topics & Concepts
Materials scienceHydrogen storageDensity functional theoryHydrogenPhysical chemistryComputational chemistryMetallurgyOrganic chemistryChemistryAlloyHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityAmmonia Synthesis and Nitrogen Reduction