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

    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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