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First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties.
- Source :
- Journal of Molecular Modeling; Feb2023, Vol. 29 Issue 2, p1-9, 9p
- Publication Year :
- 2023
-
Abstract
- We report on structural properties, elastic constants, mechanical and dynamical stabilities, electronic band structure, and hydrogen storage applications of Mg<subscript>2</subscript>FeH<subscript>6</subscript> at zero and high-pressure effects. The work has been realized within the full-potential linearized augmented plane wave method. At zero pressure, the material under study is stable and has a ductile nature. The electronic structure of the material of interest is determined to be X-X wide direct band gap semiconductor with an energy of 1.88 eV. The hydrogen storage capacity wt (%) and the hydrogen desorption temperature are reported as 5.473 and 625.47 K respectively. The Debye temperature ϴ<subscript>D</subscript> is recorded as 698 K using the elastic constants and about 775 K using the Gibbs calculations. Under high-pressure effect up to 80 GPa, the semiconductor still be an X-X semiconductor with an energy gap of 3.91 eV. The Debye temperature ϴ<subscript>D</subscript> increases monotonically up to about 1120 K at 80 GPa when using the calculated elastic constants whereas the desorption temperature decreases from 650 to 0 K by increasing pressure from 0 to about 87 GPa. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 29
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 162013669
- Full Text :
- https://doi.org/10.1007/s00894-023-05463-1