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Water formation via HCl oxidation on Cu(100)

Suleiman, I.A., Radny, M.W., Gladys, M.J., Smith, P.V., Mackie, J.C., Stockenhuber, M., Kennedy, E.M. and Dlugogorski, B.Z. (2014) Water formation via HCl oxidation on Cu(100). Applied Surface Science, 299 . pp. 156-161.

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Using density functional theory and periodic slabs, we have studied water formation via HCl oxidation on the Cu(1 0 0) surface. We show that while adsorbed chlorine increases the stability of water on the Cu(1 0 0) surface, water molecules dissociate immediately when located next to an oxygen atom. We also show that these competing interactions, when arising from HCl reacting with oxygen on Cu(1 0 0), lead to water formation according to two different pathways depending on the temperature and oxygen coverage.

Item Type: Journal Article
Murdoch Affiliation(s): School of Engineering and Information Technology
Publisher: Elsevier BV
Copyright: © 2014 Elsevier B.V.
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