Location of Repository

Study of CO Oxidation over Ru (0001) at High Gas Pressures

By C. Stampfl and M. Scheffler


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 O2 pressures but not under usual ultra high vacuum conditions. The calculations indicate that reaction to CO2 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. I

Year: 2008
OAI identifier: oai:CiteSeerX.psu:
Provided by: CiteSeerX
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • http://citeseerx.ist.psu.edu/v... (external link)
  • http://arxiv.org/pdf/cond-mat/... (external link)
  • Suggested articles

    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.