Determining the Effect of Concerted Elimination Reactions in the Pyrolysis of Lignin Using Model Compounds

Conference · Sun Jan 01 04:00:00 EST 2012

OSTI ID:1042496

Robichaud, David; Clark, Jared; Nimlos, Mark

Lignin pyrolysis is a significant impediment in forming liquid fuel from biomass. Lignin pyrolyzes at a higher temperature than other biomass components (ie cellulose, hemicellulose) and tends to form radicals which lead to cross linking and ultimately char formation. A primary step in advances biomass-to-fuel technology will be to discover mechanisms that can disassemble lignin at lower temperatures and depolymerize lignin into more stable products. We have investigated the thermochemistry of the various inter-linkage units found in lignin ({beta}-O4, {alpha}-O4, {beta}-{beta}, {beta}-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 the usually-assumed bond homolysis reactions, we have investigated a variety of concerted elimination pathways that will 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.

• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B)
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1042496
• Report Number(s): NREL/AB-5100-54817
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
BIOMASS
CATALYSTS
CELLULOSE
CHARS
CROSS-LINKING
DIMERS
ELECTRONIC STRUCTURE
HEMICELLULOSE
LIGNIN
LIQUID FUELS
PYROLYSIS
RADICALS
biomass
depolymerize lignin
liquid fuel