This
study investigates perovskite hydrides (ABH3) 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 ABH3 system
and found that NaCaH3 was the most attractive ABH3 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 NaCaH3. For this analysis,
we calculated the reaction enthalpies of a NaCaH3 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.