(217b) Insights Into the Selective Hydrogenation and Hydrogenolysis of Renewable Intermediates

The future production of fuels and chemicals will undoubtedly rely on the conversion of C₃-C₆ oxygenate intermediates such as glycerol or glucose derived from renewable resources. This will require the ability to selectively activate specific C-O, C-H and C-C bonds while leaving the other bonds in tact.  Herein we discus a number of the elementary  reaction steps in the selective hydrogenation and hydrogenolysis of model C₃-C₆ platform chemicals and the influence of the nature of the reactant, the metal, and the solution properties. More specifically we first-principle density functional theory and ab initio based kinetic Monte Carlo simulations to examine, the mechanisms and kinetics that govern the selective hydrogenation of unsaturated aldehydes and ketones and the selective hydrogenolysis of polyol intermediates over different metal substrates.  The simulations are used to show how changes in the metal, solvent, reactant and processing conditions effect influence the catalytic activity and selectivity. The results are subsequently used to derive structure-reactivity relationships.