Modeling Solvent Effects on Heterogeneous Catalytic Reactions

Much of our work involves augmenting simplified and idealistic heterogeneous catalyst models to be more realistic.  Aside from considering realistic catalyst structures (i.e. the role of supports and promoters), many heterogeneous catalytic reactions are performed in solution where the solvent can play a significant role in facilitating or hindering the reaction through its interactions with the solute and the catalyst.  While many robust hybrid QM/MM methods have been developed for investigating solution-phase reactions, the addition of a solid-state catalyst increases the complexity of the system enough to render these methods intractable.  Therefore, we focus on developing a sufficiently-accurate QM + MM method that adds the solvation effects on top of the QM gas-phase reaction.  This method will allow us to consider the effect that solvent has on heterogeneous reactions that can be analyzed in the gas phase, such as aqueous phase biomass conversion.



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