Water formation via HCl oxidation on Cu(100)

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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