H2 dissociative adsorption on Mg, Ti, Ni, Pd and La Surfaces

• Published in: Surface science 2004-09, Vol.566-568 (2), p.703-707
• Main Authors: Nobuhara, K, Kasai, H, Dino, W A, Nakanishi, H
• Format: Article
• Language: English
• ISSN: 0039-6028
• DOI: 10.1016/j.susc.2004.06.003

Mg, Ti, Ni, Pd and La are used as main constituent elements of highly efficient hydrogen storage alloys, therefore, to investigate the behavior of hydrogen on these surfaces is very important. We calculate the corresponding two-dimensional (2D) potential energy surfaces (PESs) for one fixed lateral H, center of mass position and one H2 orientation on Mg(0 0 0 1), Ti(0 0 0 1) Ni(1 1 1), Pd(1 1 1) and La(0 0 0 1) surfaces within the density functional theory. From the results, on the Ti, Ni, Pd and La surfaces, the energy barriers for H, dissociative adsorption are either small or negligible. On the other hand, on the Mg surface, a high energy barrier exists. Furthermore, we can practically explain these differences among the surfaces by considering the differences in the valence electron configurations of the substrate atoms.