Modern computational chemistry methods on advanced computer architectures are now capable of predicting catalytic reactions with enough reliability to provide useful information. Benchmarks of electronic structure methods for catalysis will be described. The reactions of alcohols as models for biomass, the splitting of water, and splitting of hydrogen on transition metal oxide clusters will be described. The dehydration, dehydrogenation, and condensation reactions of alcohols will be described. The roles of multiple alcohols or an additional water will be described. Water splitting is shown to be governed by a proton-coupled, electron transfer process on the excited state potential energy surface. The reactions of C2H4, CO, H2, and N2 on single site metal ions will also be described. Correlations with quantities such as Lewis and Brönsted acidities and redox properties will be described.

Computational studies of catalytic reactions of metal oxide clusters and single site metals

2019 Spring National Meeting

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