- Title
- Water formation via HCl oxidation on Cu(100)
- Creator
- Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J.; Smith, Phillip V.; Mackie, John C.; Stockenhuber, Michael; Kennedy, Eric M.; Dlugogorski, Bogdan Z.
- Relation
- Applied Surface Science Vol. 299, p. 156-161
- Publisher Link
- http://dx.doi.org/10.1016/j.apsusc.2014.01.204
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2014
- Description
- 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.
- Subject
- density functional theory; Eley-Rideal; Langmuir–Hinshelwood; Deacon reaction
- Identifier
- http://hdl.handle.net/1959.13/1068042
- Identifier
- uon:18537
- Identifier
- ISSN:0169-4332
- Language
- eng
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