10.1021/acscombsci.9b00108.s001 Yuanyuan Li Yuanyuan Li Jin Suk Chung Jin Suk Chung Sung Gu Kang Sung Gu Kang First-Principles Computational Screening of Perovskite Hydrides for Hydrogen Release American Chemical Society 2019 hydride NaCaH 3 system hydrogen release B-site First-Principles Computational Screening NaCaH 3 ABH 3 system dehydrogenation dopant alkaline-earth analysis pathway alkali 2019-10-22 13:37:51 Journal contribution https://acs.figshare.com/articles/journal_contribution/First-Principles_Computational_Screening_of_Perovskite_Hydrides_for_Hydrogen_Release/9985016 This study investigates perovskite hydrides (ABH<sub>3</sub>) comprising alkali metals of A, where A is Li, Na, K, Rb, or Cs, and alkaline-earth metals of B, where B is Be, Mg, Ca, Sr, or Ba, to screen the highest potential hydrides for hydrogen release. Herein, we investigated the most favorable dehydrogenation pathway for each ABH<sub>3</sub> system and found that NaCaH<sub>3</sub> was the most attractive ABH<sub>3</sub> system. Analysis was performed to determine the influence of the alkali dopants (at the A-site) and alkaline-earth dopants (at the B-site) on hydrogen release from NaCaH<sub>3</sub>. For this analysis, we calculated the reaction enthalpies of a NaCaH<sub>3</sub> system for hydrogen release with different dopants and pathways. Cs was the best dopant for improving hydrogen release with the lowest reaction enthalpy. However, no clear effect from B-site doping on the dehydrogenation was found.