In recent years, metal-oxide cluster investigations using anion photoelectron spectroscopy have provided important insight to the role of under-coordinated or strained transition metals in catalytic activity at metal oxide surfaces. An important component of such studies is the use of computational models to identify key structures from a catalog of geometric possibilities. While a number of combined experimental/computational efforts of this type have been quite successful, consideration of mixed valence and highly electronically strained systems can push current computational protocols beyond their limits. With an aim of studying the catalytic oxidation of species such as CH4, CO, and H2O by metal oxide clusters, our group has begun developing new methodologies that efficiently address these electronic structure and molecular dynamics challenges. This talk will describe our initial foray to these questions and outline some of our ongoing developments.

Towards a computationally feasible approach for modelling challenging metal oxide cluster anion photoelectron spectra

248th National Meeting (2014)

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