Investigation into the effects of Stereochemistry in Heterogeneous Catalysis of Propylene Glycol on a Palladium Surface.

Small organic molecules, as an alternative to fossil fuels, have been utilized as natural sources of biofuels. Affiliated experimental work indicates stereochemistry shows to produce different power densities in organic molecules such as Ascorbic acid and Propylene Glycol. In this paper we investigate the effects of stereochemistry and chirality in heterogeneous catalysis between Pd(111), both enantiomers of 1,2Propylene Glycol (12PG), and 1,3Propylene Glycol (13PG). The isomers are placed in different configurations to analyze the preferred stable orientation and position motifs. Density Functional Theory (DFT) calculations are utilized to optimize the geometries. Both 12PG favored the flat motif described in our experiment. Both leading 12PG and 13PG showed the molecules prefer to have an hydroxy group interacting closer to the slab (center carbon hydroxy group for 12PG) oriented away towards the other group, while the other hydroxy group was father away and oriented towards the slab. Our current results, along with the experimental data, will discuss the most favored binding energies and hydroxy group orientations associated with the motifs found in order to elucidate the stereochemistry effects in fuel cell catalysis.