Furan and furfural, important platform chemicals, can be derived from chemical transformation of lignocellulosic biomass. Industrial level chemical conversion of furan and furfural to useful chemicals and fuels is a significant step in biomass conversion. To better understand the molecular details of biomass conversion and to provide potential guidance to novel catalyst development, reaction mechanisms of furan and furfural conversion to C5-C8 ethers and furfural transformation to C13-C26 alkanes were studied computationally using various methods. Based on the thermochemistry of these reactions, the catalysis of furan interacting with C2-C4 aldehydes using H-ZSM-5 and H-beta zeolites was investigated. Reactions to form up to C10 compounds were taken into account. The theromodynamically favorable reaction mechanism and possible side reactions were identified. The catalytic properties of the two catalysts were studied and compared.

Computational studies of C-C coupling to increase the carbon content of furans with zeolite catalysts

247th National Meeting (2014)

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