Water Gunks Up Biofuels Production from Bio-Oils


Creating transportation fuels from various types of biomass remains a significant scientific challenge. For example, one step in the process of turning biomass-derived oils into transportation fuels requires the use of catalysts to remove a variety of oxygenates to increase the energy density and stability of the bio-oils. Various catalysts can be used in this hydrodeoxygenation process, but the best catalysts require water. A team of scientists from the Technical University of Munich and Pacific Northwest National Laboratory studied the interactions of specific catalysts with phenol, the simplest type of oxygenate, in the presence of water. Through the use of ab initio molecular dynamics calculations performed on the supercomputers at the Environmental Molecular Sciences Laboratory (EMSL) and at National Energy Research Scientific Computing Center (NERSC), the team discovered that water forms an impurity that slows down and significantly disrupts the catalyst’s reactivity. They further discovered that the effect also is seen in related liquids such as alcohols and certain acids. While the interactions are unavoidable, these findings are useful for understanding how to better extend catalyst lifetime in the liquid systems needed to process bio-oils.

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Yoon, Y., R. Rousseau, R. S. Weber, D. Mei, and J. A. Lercher. 2014. “First-Principles Study of Phenol Hydrogenation of Pt and Ni Catalysts in Aqueous Phase,” Journal of the American Chemical Society 136(29), 10287-298. DOI:10.1021/ja501592y.