A theoretical study of CO on NiAl(110) and (111) surfaces using cluster models

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Abstract
A variety of small molecules adsorb strongly on NiAl surfaces. Although small molecules are not readily chemisorbed on Al surfaces, the activity of NiAl could be rationalized on the basis of the strong affinity of small molecules for surfaces of Ni. Using generalized valence-bond calculations for simple cluster models of the (110) and (111) surfaces, we present evidence for the possibility that on NiAl, Al atoms may be active sites for adsorption of CO and other small molecules. Our results suggest that this can be understood in terms of a reduced electronic population and ‘‘activation’’ of Al in the presence of Ni. This has implications for understanding the chemistry of other bimetallic surfaces. Our model calculations qualitatively account for the differences between the (110) and (111) surfaces of NiAl for several experiments.

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