Testing the Predictive Power of Theory for Determining the Activity of Nanoparticle Catalysts

An emerging strategy for discovering the next generation of catalysts involves utilizing high-level computational methods to predict and screen structure/function relationships. Effective comparison of theory and experiment requires that the theoretical and experimental models map onto one another perfectly. We use novel synthetic methods, advanced characterization techniques, and density functional theory calculations to approach this ideal. In this seminar, the synthesis and properties of our model nanoparticles, as well as two examples of catalysis study using these nanoparticles, will be presented.