Computational Design of Lignin Depolymerization Catalysts

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

OSTI ID:1042499

Kim, Seonah; Chmely, Stephen C.; Sturgeon, Matthew; Katahira, Rui; Paton, Robert S.; Beckham, Gregg T.

Lignin is a major component of plant cell walls that is typically underutilized in selective conversion strategies for renewable fuels and chemicals. The mechanisms by which thermal and catalytic treatments deconstruct lignin remain elusive, for which quantum mechanical calculations can offer fundamental insights. In this work, a computational approach has been used to elucidate the reductive deconstruction pathway of a ruthenium-catalyzed system. Transition states have been computed to determine the rate-limiting steps for a catalyst that cleaves arylether linkages. Our calculations are supported by experimental synthesis and kinetic and thermodynamic measurements of the deconstruction of model lignin dimers by a ruthenium catalyst with the ultimate objective of designing new catalysts to eventually utilize lignin in biorefineries.

• 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: 1042499
• Report Number(s): NREL/AB-5100-54812
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CATALYSTS
DEPOLYMERIZATION
DESIGN
DIMERS
KINETICS
LIGNIN
PLANT CELLS
RUTHENIUM
SYNTHESIS
THERMODYNAMICS
cataytic treatments
experimental synthesis
renewable fuels