Europhys. Lett.
Volume 72, Number 4, November 2005
Page(s) 569 - 575
Section Condensed matter: structural, mechanical and thermal properties
Published online 14 October 2005
Europhys. Lett., 72 (4), pp. 569-575 (2005)
DOI: 10.1209/epl/i2005-10280-2

Site preference of hydrogen in metal, alloy, and intermetallic frameworks

P. Vajeeston, P. Ravindran, R. Vidya, A. Kjekshus and H. Fjellvåg

Department of Chemistry, University of Oslo - Box 1033 Blindern, N-0315 Oslo, Norway

received 5 August 2005; accepted in final form 21 September 2005
published online 14 October 2005

To design new hydrogen storage materials a main prerequisite is the knowledge about the site preference of hydrogen in the corresponding nonhydride phases. From the systematic investigation of $\chem{ZrNiAl}$-type phases we found that the electron-localization function (ELF) can correctly predict the site preference of hydrogen in metallic phases. From the site preference trends of H in $\chem{ZrNiAl}$-type phases we have shown that hydrogen prefers to occupy interstitial sites where ELF indicates a maximum value. Based on this observation we generalized an empirical site-preference rule which states that hydrogen prefers to occupy the interstitial sites where electrons have relatively more nonbonding localized nature than other possible sites in metals, alloys and intermetallic frameworks.

61.50.Ah - Theory of crystal structure, crystal symmetry; calculations and modeling.
61.50.Lt - Crystal binding; cohesive energy.
71.15.Nc - Total energy and cohesive energy calculations.

© EDP Sciences 2005