Computational studies of the properties and reactions of metal oxide clusters

Modern computational chemistry methods on advanced computer architectures are now capable of predicting the properties of metal oxide clusters including their reactivity with enough reliability to provide useful information, for example for catalytic reactions. Benchmarks of electronic structure methods for metal oxides will be described. Coupled cluster CCSD(T) theory has been used to provide benchmark values for the reactivity of metal oxide clusters including normalized clustering energies, Lewis acidities from fluoride affinities, and electron affinities for redox. The reactions of alcohols as models for biomass, the splitting of water, and splitting of hydrogen on transition metal oxide clusters will be described. Correlations with quantities such as Lewis and Brönsted acidities and redox properties will be described. New approaches for predicting the growth of nanoparticles of metal oxides will also be described.