TY - JOUR
T1 - Water formation via HCl oxidation on Cu(1 0 0)
AU - Suleiman, Ibrahim A.
AU - Radny, Marian W.
AU - Gladys, Michael J.
AU - Smith, Phillip V.
AU - Mackie, John C.
AU - Stockenhuber, Michael
AU - Kennedy, Eric M.
AU - Dlugogorski, Bogdan Z.
PY - 2014/4
Y1 - 2014/4
N2 - 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.
AB - 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.
KW - Deacon Reaction
KW - Density functional theory
KW - Eley-Rideal
KW - Langmuir-Hinshelwood
UR - http://www.scopus.com/inward/record.url?scp=84896403913&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2014.01.204
DO - 10.1016/j.apsusc.2014.01.204
M3 - Article
AN - SCOPUS:84896403913
SN - 0169-4332
VL - 299
SP - 156
EP - 161
JO - Applied Surface Science
JF - Applied Surface Science
IS - April
ER -