Abstract
The main objective of this work is to improve the kinetic properties and desorption temperature of MgFeH3 by applying different pressures with the help of the WIEN2k code. We have theoretically determined that MgFeH3 has a 3.64 wt% gravimetric hydrogen storage capacity. The formation energy and desorption temperature of MgFeH3 significantly improve with increasing pressures. Phonon dispersion curves predict that the stability of the compound decreases with increasing pressure. Electronic properties show the metallic nature of the studied compound at all pressures. At the same time, DOS shows that d-states of Fe move from the valence to the conduction band with increasing pressures. In thermodynamic properties, we have calculated entropy, specific heat at constant pressure (Cp), thermal expansion coefficient (α) as well as Debye temperature (θD). Optical properties are also calculated for 0–100 GPa pressures in terms of absorption of light energy in visible to ultraviolet regions, refractive index, reflectivity spectrum, and optical conductivity.
Published Version
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