A Combined Theoretical and Experimental Approach for Platinum Catalyzed 1,2-Propanediol Aqueous Phase Reforming

Decomposition pathways of 1,2-propanediol (1,2-PDO) on platinum were investigated by means of experiments and quantum-mechanical calculations. Different reaction paths on a Pt(111) model surface were computationally screened. Gas and liquid phase products distribution for aqueous phase reforming of 1,2-PDO solutions was experimentally analyzed. A mechanistic approach was used to trace the preferred paths according to calculated activation barriers of the elementary steps; in this way, the presence or absence of some hypothesized intermediates in the experiments was computationally rationalized. Hydroxyacetone was demonstrated to be among the most favored decomposition products. The competition between C-H, O-H, and C-C bond cleavages was investigated, revealing that shortening of the carbon chain occurs most likely via decarbonylation steps. (Figure Presented).