Biomass is considered as a renewable alternative forfuels and chemicals. As an abundantbiodiesel by-product, glycerol is a potential building block, leading toseveral products such as propanediols, ethylene glycol and lactic acid. The mechanism of transition metal catalysed conversionof glycerol under hydrogenolysis conditions is debated. It is generallyconsidered that the first step of the reaction is a dehydration reaction but itwas also proposed that a dehydrogenation steps could occur first. Combining detailed theoretical modeling of theelementary steps on a Rh(111) surface with Density Functional Theory (DFT) and experimentalstudy with Rh/C catalysts in basic conditions we explore the mechanisms ofglycerol hydrogenolysis. Calculations show that the easiest steps isdehydrogenation, selectively forming glyceraldehyde. They also show that theO-H bond and C-H bond activation is modified if the alcohol interacts byhydrogen bonding with a neighboring molecule.

Dehydrogenation vs. dehydration in the rhodium catalyzed glycerol hydrogenolysis
from a combined theoretical and experimental study

242nd National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Dehydrogenation vs. dehydration in the rhodium catalyzed glycerol hydrogenolysis from a combined theoretical and experimental study