Lignin pyrolysis poses a significant barrier to the formation of liquid fuel products from biomass.  Lignin pyrolyzes at higher temperatures than other biomass components (e.g. cellulose and hemi-cellulose) and tends to form radicals species that lead to cross-linking and ultimately char formation. A first step in the advancement of biomass-to-fuel technology is to discover the underlying mechanisms that lead to the breakdown of lignin at lower temperatures into more stable and usable products.  We have investigated the thermochemistry of the various inter-linkage units found in lignin (B-O4, a-O4, B-B, B-O5, etc) using electronic structure calculations at the M06-2x/6-311++G(d,p) on a series of dimer model compounds.  In addition to bond homolysis reactions, a variety of concerted elimination pathways are under investigation that tend to produce closed-shell stable products.  Such a bottom-up approach could aid in the targeted development of catalysts that produce more desirable products under less severe reactor conditions.

Kinetic model development for lignin pyrolysis

243rd National Meeting (2012)

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