Simulating the complexity in catalysis

Catalysis involves the delicate balance of both breaking and bond making reactions that is controlled by the intrinsic nature of the metal-adsorbate chemical bonds as well as the complex nature of the reaction environment that makes up the active site. Considerable advances in theory and simulation have been made over the past decade that have considerably advanced our ability to model the intrinsic chemical steps along within the complex nanoscale chemical environment. We describe how theory and simulation can be used to elucidate the complexity of the reaction environment and begin to exploit it towards the design of new materials. We focus on the catalytic decomposition and oxidation of NO.