Catalysis Letters

, Volume 81, Issue 3–4, pp 153–156 | Cite as

Structure Sensitivity of CO Dissociation on Rh Surfaces

  • M. Mavrikakis
  • M. Bäumer
  • H.-J. Freund
  • J.K. Nørskov
Article

Abstract

Using periodic self-consistent density functional calculations it is shown that the barrier for CO dissociation is ≃120 kJ/mol lower on the stepped Rh(211) surface than on the close-packed Rh(111) surface. The stepped surface binds molecular CO and the dissociation products more strongly than the flat surface, but the effect is considerably weaker than the effect of surface structure on the dissociation barrier. Our findings are compared with available experimental data, and the consequences for CO activation in methanation and Fischer–Tropsch reactions are discussed.

density functional theory CO adsorption CO dissociation steps methanation Fischer–Tropsch synthesis rhodium catalysis structure sensitivity 

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Copyright information

© Plenum Publishing Corporation 2002

Authors and Affiliations

  • M. Mavrikakis
    • 1
  • M. Bäumer
    • 2
  • H.-J. Freund
    • 2
  • J.K. Nørskov
    • 3
  1. 1.Department of Chemical EngineeringUniversity of Wisconsin-MadisonMadisonUSA
  2. 2.Fritz-Haber-Institut der Max-Planck-GesellschaftBerlinGermany
  3. 3.Center for Atomic-scale Materials Physics, Department of PhysicsTechnical University of DenmarkLyngbyDenmark

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