Water formation via HCl oxidation on Cu(1 0 0)

Ibrahim A. Suleiman, Marian W. Radny, Michael J. Gladys, Phillip V. Smith, John C. Mackie, Michael Stockenhuber, Eric M. Kennedy, Bogdan Z. Dlugogorski

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)156-161
Number of pages6
JournalApplied Surface Science
Volume299
Issue numberApril
Early online date10 Feb 2014
DOIs
Publication statusPublished - Apr 2014
Externally publishedYes

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