Theoretical Study of the Thermal Decomposition of Carboxylic Acids at Pyrolysis Temperature: Abstract No. ENFL-696

Jared Clark

Research output: Contribution to conferencePaper


Carboxylic acids are important in the processing of biomass into renewable fuels and chemicals. They are formed from the pretreatment and pyrolysis of hemicellulose biopolymers and are released from the decomposition of sugars. They result from the deconstruction of polyhydroxyalkanoates (bacterial carbon storage polymers) from fatty acids derived from algae, bacteria, and oil crops. The thermaldeoxygenation of carboxylic acids is an important step in the conversion of biomass into aliphatic hydrocarbons suitable for use in renewable biofuels and as petrochemical replacements. Decarboxylation, a primary decomposition pathway under pyrolysis conditions, represents an ideal conversion process, because it eliminates two atoms of oxygen for every carbon atom removed. Problematically,additional deoxygenation processes exist (e.g. dehydration) that are in direct competition with decarboxylation and result in the formation of reactive and more fragmented end products. To better understand the competition between decarboxylation and other deoxygenation processes and to gain insight into possible catalysts that would favor decarboxylation, we have investigated the mechanisms andthermochemistry of the various unimolecular and bimolecular deoxygenation pathways for a family of C1-C4 organic acids using electronic structure calculations at the M06-2X/6-311++G(2df,p) level of theory.
Original languageAmerican English
StatePublished - 2013
EventAmerican Chemical Society. 245th ACS National Meeting - New Orleans, Louisiana
Duration: 7 Apr 201311 Apr 2013


ConferenceAmerican Chemical Society. 245th ACS National Meeting
CityNew Orleans, Louisiana

NREL Publication Number

  • NREL/CP-5100-58850


Dive into the research topics of 'Theoretical Study of the Thermal Decomposition of Carboxylic Acids at Pyrolysis Temperature: Abstract No. ENFL-696'. Together they form a unique fingerprint.

Cite this