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Surface Science Study of CO Oxidation over Ru ( 0001 ) at High Gas Pressures
| Content Provider | Semantic Scholar |
|---|---|
| Author | Stampfl, Catherine Scheffler, Matthias |
| Copyright Year | 2008 |
| Abstract | Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru (0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular, the turnover rate is exceptionally high. In order to gain insight into the underlying reasons for this behavior, we performed density functional theory calculations using the generalized gradient approximation for the exchange-correlation functional. We find that the high rate is due to a weakly, but nevertheless well bound, (1 × 1) oxygen adsorbate layer which may form for high O 2 pressures but not under usual ultra high vacuum conditions. The calculations indicate that reaction to CO 2 occurs both via scattering of gas-phase CO molecules as well as by CO molecules weakly adsorbed at vacancies in the oxygen adlayer, where the latter mechanism dominates the rate. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://arxiv.org/pdf/cond-mat/9611217v1.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Approximation Density functional theory Functional theories of grammar Gradient Kinetics Internet Protocol Oxygen Partial Pressure Transition Elements oxidation |
| Content Type | Text |
| Resource Type | Article |
