Dynamical Effects in Heterogeneous Catalytic Reactions

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Hua Guo of the University of New Mexico is supported by an award from the Theoretical and Computational Chemistry program to study fundamental issues related to the dynamics and mechanisms of reactions relevant to heterogeneous catalysis. Using theoretical and computational methods, Guo and his research group are elucidating experimentally observed mode- and bond-specificity in an important benchmark system for molecule-surface interactions, namely the dissociative chemisorption of methane on metal surfaces. The research requires the determination of the Born-Oppenheimer potential energy surface for the reaction using density functional theory, followed by multidimensional quantum dynamics calculations. These studies represent a systematic and comprehensive approach to fundamental surface reaction dynamics and are shedding much needed light on energy flow, activation mechanism, and the origin of the mode- and bond-selectivity. Heterogeneous catalysis represents an important pillar in a modern chemical industry because of its role in the production of various chemicals ranging from fertilizers to plastics. It is also essential in many other vital areas such as environmental protection (e.g., catalytic converters in automobiles) and future energy technology (e.g., hydrogen fuel). Insights gained in these studies suggest future strategies to improve catalytic efficiency. In addition, these high-level theories offer benchmarks for more approximate dynamic models and stimulate theoretical studies of other surface reactions.