Reactivity at solid liquid interfaces places stringent constraints upon our ability to model kinetics of catalytic reactions.  Solvent effects can be considerable since, unlike the vapor/solid interface, the solid-liquid interface is structured, and difficult to access by in situ characterization.  In this talk we will discuss our research in how to model the catalytic reactions at these berried interfaces and the physical phenomena one needs to content with as revealed through detailed ab initio and classical molecule dynamics (combined with enhanced sampling techniques. Here we show that to understand the rate of catalytic reactions one need contend with multiple phenomena that are unlikely to occur in the gas phase but are prevalent in the liquid phase such as: Reduced binding of adsorbates and products. Large and difficult to approximate entropic penalties. Speciation that can deviate strongly from the bulk solution. Solvents or co-adsorbates acting as co-catalyst and opening up novel reaction pathways.

The role of solid liquid interfaces at controlling the rate of catalytic reactions

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