Water formation via HCl oxidation on Cu(100)

作者：Suleiman Ibrahim A^*; Radny Marian W; Gladys Michael J; Smith Phillip V; Mackie John C; Stockenhuber Michael; Kennedy Eric M; Dlugogorski Bogdan Z

来源：Applied Surface Science, 2014, 299: 156-161.

DOI：10.1016/j.apsusc.2014.01.204

• Density functional theory
• Eley-Rideal
• Langmuir-Hinshelwood
• Deacon Reaction

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.

• 出版日期2014-4-30