Title

The role of preadsorbed sulphur and oxygen in O-2 dissociation on Pd(100)

Authors

Authors

M. Lahti; A. Puisto; M. Alatalo;T. S. Rahman

Comments

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Abstract

We have performed a density functional study for the poisoning of oxidation reaction of the Pd(100) surface by preadsorbed sulphur and oxygen. We find that the mechanism for this effect is due to (i) the physical blocking of the reactive sites, (ii) Coulombic charging caused repulsion between the incoming molecule and the poison, and (iii) the Pauli repulsion caused by the mixing of the electronic states of O-2 and the preadsorbents. The strength of the mechanisms (ii) and (iii) vary between the preadsorbed species. In addition, we have studied the effect of sulphur and oxygen coverage dependence on the poisoning of the dissociation of O-2. It is also observed that preadsorbed sulphur affects the electronic structure of the metal atoms only locally and has therefore only a small effect on molecules adsorbing to the clean parts of the surface. (C) 2008 Elsevier B.V. All rights reserved.

Journal Title

Surface Science

Volume

602

Issue/Number

24

Publication Date

1-1-2008

Document Type

Article

First Page

3660

Last Page

3666

WOS Identifier

WOS:000262202600005

ISSN

0039-6028

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