The effect of strain on the reactivity of metal surfaces

The effect of strain on the reactivity of metal surfaces
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by M. Mavrikakis, B. Hammer, and J. K. Nørskov.

Phys. Rev. Lett. **81**, 2819 (1998).

Abstract
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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 upshift of the metal d-states. Consequences for the
catalytic activity of thin metal overlayers are discussed.