Dissociative adsorption of molecular oxygen on the Cu(001) surface: a density functional theory study

I.A. Suleiman; M.W. Radny; M.J. Gladys; P.V. Smith; J.C. Mackie; E.M. Kennedy; B.Z. Dlugogorski

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Dissociative adsorption of molecular oxygen on the Cu(001) surface: a density functional theory study

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Dissociative adsorption of molecular oxygen on the Cu(001) surface: a density functional theory study

I.A. Suleiman, M.W. Radny, M.J. Gladys, P.V. Smith, J.C. Mackie, E.M. Kennedy and B.Z. Dlugogorski

Proceedings of the Australian Combustion Symposium (Brisbane, Qld, Australia, 02/12/2009–04/12/2009)

2009

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Abstract

The presence of atomic oxygen on catalytic surfaces is essential for initiating the oxidation of hydrogen chloride to produce chlorine via the so-called Deacon process. This process provides molecular chlorine for the formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) in combustion. In this paper, the dissociative adsorption of molecular oxygen on the Cu(001) surface has been studied using density functional theory. A periodic p(3X2) 4 layer slab was adopted to simulate the adsorption of both molecular and atomic oxygen at a number of adsorption sites. We have found that a bridge-bridge configuration is the most stable structure on Cu(001) with the O₂ molecule adsorbed horizontally. The activation barrier for the dissociative adsorption of O₂ resulting from this configuration was calculated to be 5.1 kcal/mol, with an equivalent transition temperature of ~66 K. This is in good agreement with the experimental value of 40 K obtained under ultra high vacuum conditions. We have also found that a less energetically favourable, vertically oriented, physisorbed structure leads to an almost negligible reaction barrier for the dissociative adsorption of O₂ on Cu(001) (1.5 kcal/mol), with an equivalent transition temperature of ~20 K.

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Title: Dissociative adsorption of molecular oxygen on the Cu(001) surface: a density functional theory study
Authors/Creators: I.A. Suleiman (Author/Creator)
M.W. Radny (Author/Creator)
M.J. Gladys (Author/Creator)
P.V. Smith (Author/Creator)
J.C. Mackie (Author/Creator)
E.M. Kennedy (Author/Creator)
B.Z. Dlugogorski (Author/Creator)
Conference: Proceedings of the Australian Combustion Symposium (Brisbane, Qld, Australia, 02/12/2009–04/12/2009)
Identifiers: 991005544950607891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Conference paper

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