First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides

Date

2019-11-15

Author

SÜRÜCÜ, GÖKHAN
CANDAN, ABDULLAH
Gencer, Ayşenur
IŞIK, MEHMET

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In the present study, NaXH3 (X = Mn, Fe, Co) perovskite type hydrides have been investigated by performing first-principles calculation. The results of the structural optimizations show that all these compounds have negative formation energy implying the thermodynamic stability and synthesisability. The mechanical stability of these compounds has been studied with the elastic constants. Moreover, the polycrystalline properties like bulk modulus, Poisson's ratio, etc. have been obtained using calculated elastic constants of interest compounds. The electronic properties have been studied and band structures have been drawn with the corresponding partial density of states. These plots indicated that NaXH3 hydrides show metallic characteristics. The charge transfer characteristics in these compounds have been studied with the Bader partial charge analysis. The phonon dispersion curves and corresponding density of states indicated that NaXH3 compounds are dynamically stable compounds. The investigation on hydrogen storage characteristics of NaXH3 compounds resulted in hydrogen storage capacities of 3.74, 3.70 and 3.57 wt% for X = Mn, Fe and Co, respectively. The present study is the first investigation of NaXH3 perovskite type hydrides as known up to date and may provide remarkable contribution to the future researches in hydrogen storage applications. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Subject Keywords

Fuel Technology, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, Condensed Matter Physics

URI

https://hdl.handle.net/11511/51788

Journal

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

DOI

https://doi.org/10.1016/j.ijhydene.2019.09.201

Collections

Department of Physics, Article

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Citation Formats

G. SÜRÜCÜ, A. CANDAN, A. Gencer, and M. IŞIK, “First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 30218–30225, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51788.