Abstract
Our bond-order conservation model [ J. Am. Chem. Soc. 106 (1984) 6479; Surface Sci. 150 (1985) L115, 163 (1985) L645, L730] has been extended to treat effects of an atomic modifier D, either electronegative or electropositive, on coadsorbed atoms A and diatomic molecules AB. Taking a fcc(100) surface as an example, explicit formulas have been obtained for the relevant heats of chemisorption Q A and Q AB as a function of the D coverage θ D when D occupies the hollow site, for three typical cases: (i) a single D; (ii) a p(2 × 2) structure, θ D = 1 4 ; (iii) a c(2 × 2) structure, θ D = 1 2 . The values of Q A and ( Q AB) been estimated for various on-top, bridge, and hollow sites for a realistic range of the parameter r = Q D Q A (Q AB) . Possible corrections due to direct D-A and D-AB interactions, both attractive and repulsive, are discussed. We consider coadsorption effects on the stretch frequency ν AB and dissociation activation barrier Δ E ∗ AB and project a variety of patterns depending on the nature of D, coverages θ D and θ AB, and some other parameters. The results obtained are in encouraging agreement with experiment. The complex nature of coadsorption effects is stressed.
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