INVESTIGADORES
JUAN Alfredo
artículos
Título:
A theoretical study of the electronic structure and bonding of the monoclinic phase ofMg2NiH4
Autor/es:
P. JASEN; E. GONZÁLEZ; G, BRIZUELA; G. GONZALEZ; A. JUAN; O. NAGEL
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam; Año: 2007 vol. 32 p. 4943 - 4948
ISSN:
0360-3199
Resumen:
The electronic properties of the Mg2NiH4 monoclinic phase are calculated using a density functional approach calculation. The crystalline parameters and interatomic distances calculated are close to the experimental values within a 3% error. We also evaluate the density of states (DOS) and character of the chemical bonding for the hydrogens located in their equilibrium positions. While the NiMg interaction is dominant in the pure alloy, in the hydride the hydrogen atoms present a bonding much more developed with Ni than with Mg. The principal bonding interaction is Ni spH s. Moreover, a small bonding between Ni deg and H 1s is observed. Up the Fermi level, the NiH interaction is slightly antibonding. The MgNi bonding interactions are weaker in the hydride phase when compared with the pure Mg2Ni alloy. The present study is potentially useful because the alloys MgNi are good materials for hydrogen storage.