From First-Principles to the Elucidation, Design and Control of Active Catalytic Centers and Their Environments

This talk will discuss recent advances in understanding the elementary catalytic steps and the influence of the local reaction envirnment from ab initio methods. This information can be used to establish the basis for more predictive molecular base kinetic and engineering models that can be used to suggest the synthesis and control of more active and selective catalytic materials. We will discuss current ab initio strategies for the design of new materials and future directions.