CaXH<sub>3</sub> (X = Mn, Fe, Co) perovskite-type hydrides for hydrogen storage applications

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Date

2020

Authors

Gencer, Aysenur
Gullu, Hasan H.
Isik, Mehmet

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Wiley

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Department of Electrical & Electronics Engineering
Department of Electrical and Electronics Engineering (EE) offers solid graduate education and research program. Our Department is known for its student-centered and practice-oriented education. We are devoted to provide an exceptional educational experience to our students and prepare them for the highest personal and professional accomplishments. The advanced teaching and research laboratories are designed to educate the future workforce and meet the challenges of current technologies. The faculty's research activities are high voltage, electrical machinery, power systems, signal and image processing and photonics. Our students have exciting opportunities to participate in our department's research projects as well as in various activities sponsored by TUBİTAK, and other professional societies. European Remote Radio Laboratory project, which provides internet-access to our laboratories, has been accomplished under the leadership of our department with contributions from several European institutions.

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Abstract

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 CaXH3 (X: Mn, Fe, or Co) perovskite-type hydrides for the first time to understand their potential contribution to the hydrogen storage applications. CaXH3 compounds have been investigated by density functional theory studies to reveal their various characteristics and hydrogen storage properties. CaXH3 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 angstrom 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 CaXH3 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 CaXH3 hydrides have been revealed. The dynamic stability behavior of them was verified based on the phonon dispersion curves.

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SURUCU, Gokhan/0000-0002-3910-8575; Gencer, Aysenur/0000-0003-2574-3516; SURUCU, Gokhan/0000-0002-3910-8575; Candan, Abdullah/0000-0003-4807-3017

Keywords

density functional theory, dynamical properties, electronic properties, hydrogen storage properties, mechanical properties, perovskite-type hydrides

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Citation

51

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Q1

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Q1

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Volume

44

Issue

3

Start Page

2345

End Page

2354

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