Journal
ACS COMBINATORIAL SCIENCE
Volume 21, Issue 11, Pages 736-742Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscombsci.9b00108
Keywords
perovskite-type hydrides; hydrogen storage; dopant; density functional theory
Funding
- National Research Foundation of Korea (NRF) - Korea government (MSIT: Ministry of Science and ICT) [2017R1C1B5015469]
- National Research Foundation of Korea [2017R1C1B5015469] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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This study investigates perovskite hydrides (ABH(3)) 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(3) system and found that NaCaH3 was the most attractive ABH(3) 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.
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