Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping

Date

2020-01-01

Author

Gencer, Ayşenur
Surucu, Gokhan

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The doping effect of hydrogen on the Ca3CHx (x = 1, 4, 7, 9, and 10) antiperovskite compounds has been examined using density functional theory (DFT). The results of the structural optimizations show that all these compounds have negative formation energy implying the energetic stability and synthesizability. The band structures that are essential for the electronic properties have been determined along with the partial density of states (DOS) showing the metallic behavior of these compounds. In addition, the electron-density distribution has been determined, and the charge of each ion in the structures has been obtained with the Bader partial charge analysis. Moreover, the electronic stability of these compounds has been determined using the band filling theory and the number of the electrons at the Fermi level. The results of the formation enthalpy and the electronic stability investigations imply that the most stable structure is Ca3CH among the considered compounds. Ca3CH10 has the gravimetric storage capacity as 7.10 wt% that is the largest capacity among the considered compounds. Also, Ca3CH9 has the smallest hydrogen desorption temperature as 468.4 K among the studied compounds.

Subject Keywords

Fuel Technology, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, Nuclear Energy and Engineering

URI

https://hdl.handle.net/11511/50638

Journal

INTERNATIONAL JOURNAL OF ENERGY RESEARCH

DOI

https://doi.org/10.1002/er.4887

Collections

Department of Physics, Article

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Citation Formats

A. Gencer and G. Surucu, “Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping,” INTERNATIONAL JOURNAL OF ENERGY RESEARCH, pp. 567–573, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/50638.