Modern computational chemistry methods can now be used to predict catalytic reactions with enough reliability to provide useful information. A method for generating the structures of metal clusters will be described. The reactions of biomass and the splitting of water on transition metal oxide clusters will be described. The dehydration, dehydrogenation, and condensation (ether formation) reactions of alcohols have been studied. The initial Lewis acid-base addition step is critical for the chemistry on metal oxide clusters and high level CCSD(T) calculations are needed to get the energetics of this step correct. The roles of multiple alcohols or an additional water will be described as well as the potential role of bulk solvent modeled by a self-consistent reaction field. Water splitting is shown to be governed by a proton-coupled, electron transfer process on the excited state PES. This work is supported by the U.S. DOE Office of Science (BES).

Computational studies of the catalytic reactions of transition metal oxide clusters

248th National Meeting (2014)

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