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CaXH 3 (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications
Author(s) -
Surucu Gokhan,
Gencer Aysenur,
Candan Abdullah,
Gullu Hasan H.,
Isik Mehmet
Publication year - 2019
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.5062
Subject(s) - hydrogen storage , gravimetric analysis , hydrogen , lattice constant , density functional theory , bulk modulus , materials science , crystal structure , perovskite (structure) , chemistry , thermodynamics , inorganic chemistry , crystallography , computational chemistry , organic chemistry , diffraction , composite material , physics , optics
Summary Hydrogen storage is one of the attractive research interests in recent years due to the advantages of hydrogen to be used as energy source. The studies on hydrogen storage applications focus mainly on investigation of hydrogen storage capabilities of newly introduced compounds. The present paper aims at characterization of CaXH 3 (X: Mn, Fe, or Co) perovskite‐type hydrides for the first time to understand their potential contribution to the hydrogen storage applications. CaXH 3 compounds have been investigated by density functional theory studies to reveal their various characteristics and hydrogen storage properties. CaXH 3 compounds have been optimized in cubic crystal structure and the lattice constants of studied compounds have been obtained as 3.60, 3.50, and 3.48 Å for X: Mn, Fe, and Co compounds, respectively. The optimized structures have negative formation enthalpies pointing out that studied compounds are thermodynamically stable and could be synthesized experimentally. The gravimetric hydrogen storage densities of X: Mn, Fe, and Co compounds were found in as 3.09, 3.06, and 2.97 wt%, respectively. The revealed values for hydrogen storage densities indicate that CaXH 3 compounds may be potential candidates for hydrogen storage applications. Moreover, various mechanical parameters of interest compounds like elastic constants, bulk modulus, and Poisson's ratio have been reported throughout the study. These compounds were found mechanically stable with satisfying Born stability criteria. Further analyses based on Cauchy pressure and Pugh criterion, showed that they have brittleness nature and relatively hard materials. In addition, the electronic characteristics, band structures, and associated partial density of states of CaXH 3 hydrides have been revealed. The dynamic stability behavior of them was verified based on the phonon dispersion curves.