SmallTalks "Understanding catalytic reactions at the atomic level"

Abstract 

Catalysis is pivotal for a large variety of industrial and environmental applications, ranging from the abatement of exhaust gases to the production of chemicals. The catalyst provides an alternative reaction path, for which the reaction rates towards different products are increased. Consequently, a catalyst can alter both the product formation rate and the distribution of the products. However, finding a suitable catalyst for a specific chemical reaction is challenging, as the reactant must bind strongly enough to the catalyst to react, but weakly enough so that the products can leave the surface. To aid in the discovery of new, more efficient catalysts, atomic level understanding of catalytic processes is desirable. To develop this understanding, we perform quantum mechanical calculations in combination with stochastic simulations. From these insights it is not only possible to discover new catalysts, but also tune the catalyst composition and the reaction conditions to optimize the reaction rate and the distribution of the products.