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.