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

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Surface Science

Volume

566-568

Issue

1-3 PART 2

First Page

703

Last Page

707

Publication Date

9-20-2004

Abstract

We calculate the corresponding two-dimensional (2D) potential energy surfaces (PESs) for one fixed lateral H2 center of mass position and one H2 orientation on Mg(0001), Ti(0001) Ni(111), Pd(111) and La(0001) surfaces within the density functional theory. From the results, on the Ti, Ni, Pd and La surfaces, the energy barriers for H2 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. © 2004 Elsevier B.V. All rights reserved.

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Digitial Object Identifier (DOI)

10.1016/j.susc.2004.06.003

Disciplines

Physics

Keywords

Hydrogen—Absorption and adsorption

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