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.
Physical Review Letters, 1998, Vol 81, Issue 13, p. 2819-2822
EXCHANGE; CHEMISORPTION; CO ADSORPTION; NI(111) SURFACES; ADLAYERS; DISSOCIATION