Title

The Role Of Preadsorbed Sulphur And Oxygen In O2 Dissociation On Pd(1 0 0)

Keywords

Adsorption; Density functional calculations; Molecule-solid reactions; Oxidation; Palladium; Sulphur

Abstract

We have performed a density functional study for the poisoning of oxidation reaction of the Pd(1 0 0) 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 O2 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 O2. 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. © 2008 Elsevier B.V. All rights reserved.

Publication Date

12-15-2008

Publication Title

Surface Science

Volume

602

Issue

24

Number of Pages

3660-3666

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.susc.2008.09.034

Socpus ID

57049187080 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/57049187080

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