Executive Summary : | The project proposal is aiming to develop a fundamental and mechanistic insight into the role played by the complex interactions of solvents, catalysts, support materials and biogenic impurities in ascertaining the reaction rates of chemo-catalytic transformations in an integrated fermentation and catalytic process. A well-defined theoretical (DFT, MD) and experimental protocol will be developed to study heterogeneous catalytic reactions in the solvent phase. More specifically, heterogeneous catalyst deactivation from biogenic impurities in the solvent phase and the role of solvent and catalyst support materials in catalytic transfer hydrogenation of a biomass-derived platform chemical will be studied. In order to understand the mechanisms of catalyst deactivation, solvent-support and solvent-catalyst interactions, the reaction will be probed with in-situ characterization of the catalyst using ATR-FTIR, DRIFTS and other characterization techniques. Experimental observations will be correlated with theoretical ab-initio DFT, QM/MM and MD simulations in the solvent and vapor phase. |