Thermal decomposition mechanism of levoglucosan during cellulose pyrolysis
2012 (English)In: Journal of Analytical and Applied Pyrolysis, ISSN 0165-2370, E-ISSN 1873-250X, Vol. 96, 110-119 p.Article in journal (Refereed) Published
Levoglucosan (1,6-anhydro-beta-D-glucopyranose) decomposition is an important step during cellulose pyrolysis and for secondary tar reactions. The mechanism of levoglucosan thermal decomposition was studied in this paper using density functional theory methods. The decomposition included direct C-O bond breaking, direct C-C bond breaking, and dehydration. In total, 9 different pathways, including 16 elementary reactions, were studied, in which levoglucosan serves as a reactant. The properties of the reactants, transition states, intermediates, and products for every elementary reaction were obtained. It was found that 1-pentene-3,4-dione, acetaldehyde, 2,3-dihydroxypropanal, and propanedialdehyde can be formed from the C-O bond breaking decomposition reactions. 1,2-Dihydroxyethene and hydroxyacetic acid vinyl ester can be formed from the C C bond breaking decomposition reactions. It was concluded that C-O bond breaking is easier than C-C bond breaking due to a lower activation energy and a higher released energy. During the 6 levoglucosan dehydration pathways, one water molecule which composed of a hydrogen atom from C3 and a hydroxyl group from C2 is the preferred pathway due to a lower activation energy and higher product stability.
Place, publisher, year, edition, pages
2012. Vol. 96, 110-119 p.
Levoglucosan, Cellulose, Pyrolysis, Density functional theory
IdentifiersURN: urn:nbn:se:kth:diva-99223DOI: 10.1016/j.jaap.2012.03.012ISI: 000305719300014ScopusID: 2-s2.0-84861687508OAI: oai:DiVA.org:kth-99223DiVA: diva2:541920
QC 201207262012-07-262012-07-232013-03-27Bibliographically approved