Nanocatalysis From First Principles: From Reaction Mechanisms to New Materials

The atomic-scale design of heterogeneous catalysts from fundamental principles has the potential to yield new materials with improved catalytic properties.  Using state of the art Density Functional Theory (DFT) methods, we elucidate the detailed reaction mechanisms of selected catalytic reactions on a number of model, monometallic surfaces. Surface reactivity trends from these systematic studies allow for the identification of key reactivity descriptors, which are then utilized for designing bimetallic and ternary alloy catalysts with improved catalytic properties for specifically targeted chemical reactions. As the atomic-scale composition and architecture of catalytic nanoparticles plays a vital role in determining their catalytic properties, these fundamental studies provide invaluable insight into the structure sensitivity of reactions, which can serve as a guide to catalyst synthesis. Here, we discuss the application of these techniques towards a number of industrially important reactions. Topics include hydrogen production and purification, as well as electrocatalysis for fuel cell applications.