期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 42, 页码 18671-18677出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53282h
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资金
- European Union through the Marie-Curie-ITN ELCAT
- Deutsche Forschungsgemeinschaft'' (DFG)
- bwGRiD for computing resources
- European Research Council through the ERC-StG THEOFUN
- MICIN [CTQ2010-16271]
The co-adsorption of CO and OH on two Pt stepped surfaces vicinal to the (111) orientation has been evaluated by means of density functional theory (DFT) calculations. Focusing on Pt(533) and Pt(221), which contain (100) and (111)-steps, respectively, we find that (111)-steps should be more reactive towards CO oxidation than surfaces containing (100)-steps. The DFT results are compared with electrochemical experiments on the CO adsorption and oxidation on these vicinal surfaces.
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