Theoretical Investigation of Hydrodeoxygenation of Methyl Propionate On Pd (111)

The activity and selectivity of various transition metals for the deoxygenation of organic esters derived from biomass has received substantial interest over the recent years.  In this study, various gas phase hydrodeoxygenation (HDO) pathways of methyl propionate on Pd (111) have been investigated using periodic density functional theory (DFT).  In addition,  microkinetic modeling  and Campbell’s degree of rate control was used to determine rate and selectivity controlling steps and descriptors for the reductive deoxygenation, decarbonylation, and decarboxylation pathways of methyl propionate on Pd (111).