Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces

by B. Hammer, O. H. Nielsen, and J. K. Nørskov.

Catalysis Letters, 46, 31 (1997).

Abstract

The structure sensitivity of CO adsorption on different flat, stepped, kinked and reconstructed Pt surfaces is studied using large scale density-functional calculations. We find an extremely strong structure sensitivity in the adsorption energy with variations up to 1 eV (or 100\%) from one structure to the next. We propose a model to explain this behavior, and use it to discuss more generally the origin of structure sensitivity in heterogeneous catalysis.