Abstract

NAPAN, R  and  PELTZER Y BLANCA, E.L. Calculations of the first beginning of the electronic properties and Bader analysis in the series LiH_n. An. AFA [online]. 2015, vol.26, n.1, pp.30-35. ISSN 0327-358X.

When we trying to solve the problem of the application of hydrogen as an energy vector, storage and portability are important factors. Under this premise, saline hydrides such as lithium hydride appear as an alternative that provides optimal properties, among which are, their high reactivity and reversibility. In this paper we have focused on establishing what would be the most suitable compound for use in hydrogen storage. The first-principles calculations based on Density Functional Theory ( DFT acronym ), have been used to study the physico-chemical properties of the compounds of LiH_n. Through them, two phases are compared with four different crystal structures to determine the energies of formation and charge transfer between atoms, using Bader analysis. Additionally, internal and structural parameters have been determined of each compound, electronic properties, and charge densities. The tool used was the LAPW method implemented in the code Wien2k.

Keywords : Storage hydrogen; Bader analysis; Metal hydrides.

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