Effect of Strain on the Reactivity of Metal Surfaces

M. Mavrikakis, B. Hammer, and J. K. Nørskov
Phys. Rev. Lett. 81, 2819 – Published 28 September 1998
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Abstract

Self-consistent density functional calculations for the adsorption of O and CO, and the dissociation of CO on strained and unstrained Ru(0001) surfaces are used to show how strained metal surfaces have chemical properties that are significantly different from those of unstrained surfaces. Surface reactivity increases with lattice expansion, following a concurrent up-shift of the metal d states. Consequences for the catalytic activity of thin metal overlayers are discussed.

  • Received 15 May 1998

DOI:https://doi.org/10.1103/PhysRevLett.81.2819

©1998 American Physical Society

Authors & Affiliations

M. Mavrikakis1, B. Hammer2, and J. K. Nørskov1

  • 1Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
  • 2Institute of Physics, Aalborg University, DK-9220 Aalborg, Denmark

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Vol. 81, Iss. 13 — 28 September 1998

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