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Journal article

Effect of Strain on the Reactivity of Metal Surfaces

By Mavrikakis, Manos1; Hammer, Bjørk; Nørskov, Jens Kehlet1,2

From

Department of Physics, Technical University of Denmark1

Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark2

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.

Language: English
Year: 1998
Pages: 2819-2822
ISSN: 10797114 and 00319007
Types: Journal article
DOI: 10.1103/PhysRevLett.81.2819
ORCIDs: Nørskov, Jens Kehlet
Keywords

ADLAYERS CHEMISORPTION CO ADSORPTION DISSOCIATION EXCHANGE NI(111) SURFACES

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