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1 2010

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Density functional study of Mg2FeH6 complex hydride

Zhang J., Huang Y. N., Long G. G., Zhou D. W., Liu J. S.

Materials Science Poland

2010

Vol. 28, No. 1

357--366

Mg2FeH6, which has the highest volumetric hydrogen density, is considered a promising hydrogen storage material. Within the framework of the density functional theory, the crystal structure, physical properties, electronic structure and formation capacity of Mg2FeH6 complex hydride have been investigated. The optimized structural parameters correspond closely with the experimental data from X-ray and neutron powder diffraction measurements. A detailed study of the electronic structures, including the energy band, density of states (DOS) and charge density distribution, reveals the orbital hybridization and bonding characteristics within this hydride. It was shown that Mg2FeH6 is a semiconductor with the energy gap of ca. 2.3347 eV, and that a mixed ionic-covalent bond between Fe and H in FeH6 complexes is embedded in the matrix of Mg2+ cations. The calculated formation enthalpies of Mg2FeH6 , based on the possible synthesis routes, indicate that optimum conditions are achieved if this hydride is fabricated from pure elements, and that the preparation of other compounds would lead to inferior synthesis.