Levoglucosan formation mechanisms during cellulose pyrolysis
2013 (English)In: Journal of Analytical and Applied Pyrolysis, ISSN 0165-2370, E-ISSN 1873-250X, Vol. 104, 19-27 p.Article in journal (Refereed) Published
Levoglucosan is one important primary product during cellulose pyrolysis either as an intermediate or as a product. Three available mechanisms for levoglucosan formation have been studied theoretically in this paper, which are free-radical mechanism; glucose intermediate mechanism; and levoglucosan chain-end mechanism. All the elementary reactions included in the pathway of every mechanism were investigated; thermal properties including activation energy. Gibbs free energy, and enthalpy for every pathway were also calculated. It was concluded that free-radical mechanism has the highest energy barrier during the three levoglucosan formation mechanisms, glucose intermediate mechanism has lower energy barrier than free-radical mechanism, and levoglucosan chain-end mechanism is the most reasonable pathway because of the lowest energy barrier. By comparing with the activation energy obtained from the experimental results, it was also concluded that levoglucosan chain-end mechanism fits better with the experimental data for the formation of levoglucosan.
Place, publisher, year, edition, pages
2013. Vol. 104, 19-27 p.
Levoglucosan, Cellulose pyrolysis, Density functional theory
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-139214DOI: 10.1016/j.jaap.2013.09.015ISI: 000327904300003ScopusID: 2-s2.0-84888011104OAI: oai:DiVA.org:kth-139214DiVA: diva2:686062
FunderSwedish Research Council
QC 201401102014-01-102014-01-082014-01-21Bibliographically approved