A First Principles Analysis of the Solution Phase Hydrogenolysis of Glycerol over Ru

Nishant K. Sinha and Matthew Neurock Department of Chemical Engineering, Universityof Virginia, Charlottesville, VA 22904 (USA) *[email protected] Introduction In 2004, only 2-3% of the 140 billion kilograms of industrial chemicals produced in US were derived from biorenewable resources[1]. The U.S Department of Energy has set goals to produce 10% of the chemicals from renewable resources by the year 2020 with this percentage increasing to 50% by 2050[1]. Thus, there has been an increased emphasis on efficiently and economically converting biorenewable feedstock to value-added chemicals. While the availability of raw materials is not an issue, thermal instability and high oxygen content in biorenewable feedstock makes its conversion to useful chemicals a challenge. To counter the volatile nature of raw materials and the high oxygen content, these reactions are typically carried out in aqueous phase[2]. Hydrogenolysis of a C6 sugar alcohol like Sorbitol gives a broad product distribution of products due to very large number of isomerization, dissociation, C-C and C-O bond cleavage reactions. Thus, the analysis of role of metal and the solvent on these reactions is very difficult. In order to simplify the reaction mechanism, we have looked at the hydrogenolysis of a C3 polyol, Glycerol, on Ru(0001) in presence of the solution (water) using ab initio theoretical calculations.