Site Structure Sensitivity Differences for Dissociation of Diatomic Molecules

A review on the analysis based on our recent theoretical results on the site specific activation of CO, N(2) and NO on corrugated Ru surface is presented. We discuss the issues such as what should be the configuration of the active site for the optimum dissociation of the diatomic molecules?, How is the barrier dependent on the structure of the reaction path?, Whether the further steps involved in the reaction sequence dependent on the activation of the diatomic molecules?.