(461a) Liquid-Phase Modeling in Heterogeneous Catalysis

Heyden, A., University of South Carolina
Although it is well-known that solvents can affect the reaction rate, reaction mechanism, and selectivity of chemical reactions on solid surfaces occurring in condensed phase, it is currently still challenging to capture and understand this solvent effect correctly and efficiently. In this presentation, an overview of computational models for capturing solvation effects will be given followed by a detailed study on the solvation effect for the initial O−H, C−H and C-OH bond cleavages of ethylene glycol (EG) over Pt(111) under aqueous-phase processing conditions. Next, we will report recent results on the aqueous solvation effects on these three bond cleavages on the closed shell surfaces of Ni, Pd, Au, Ag, and Cu to demonstrate how the underlying metal modifies the aqueous solvent effect.