Catalytic liquid phase hydrogenation of keto bonds and etheric/alcoholic C-O bond cleavage are essential reactions in the biomass conversion. In this contribution, first, accurate computational modeling (MP2)  based on first principle is performed to understand the energy landscapes for the liquid phase catalytic hydrogenation of ethyl levulinate (EL) and furfural (FF) by Sn(IV) and Zr(IV) zeolite-like catalytic sites utilizing the hydrogen atoms from an isopropanol (IPA) solvent. Secondly, detailed reaction pathways, catalyst screening, and energetics of C-O bond cleavage of ethers and alcohols by metal triflate catalysts will be presented.Rajeev S. Assary �, Abdul Rahman C. Atesin, Richard Li, Larry A. Curtiss, and Tobin J. Marks, ACS Catalysis, 2013 , 3, 1908-19014. (b) Rajeev S. Assary �, Larry Curtiss, James A. Dumesic, ACS Catalysis, 2013 , 3,  2694-2704. (c) Zhi Li, Rajeev S. Assary , A, Atesin, Larry A. Curtiss, Tobin J. Marks. Journal of American Chemical Society , 2014,  136,  104-107Part of this work was supported by the U.S. Department of Energy under Contract DE-AC0206CH11357.  This material is based upon work supported as part of the Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences.

Molecular level insights into catalytic liquid phase catalytic hydrogenation and etheric bond cleavage for biomass conversion

248th National Meeting (2014)

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