Levoglucosan formation mechanisms during cellulose pyrolysis

Xiaolei Zhang, Weihong Yang, Wlodzimierz Blasiak

Research output: Contribution to journalArticle

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Abstract

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.
LanguageEnglish
Pages19-27
Number of pages29
JournalJournal of analytical and applied pyrolysis
Volume104
DOIs
Publication statusPublished - 30 Nov 2013

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Energy barriers
Free radicals
Cellulose
Pyrolysis
Glucose
Activation energy
Free Radicals
Gibbs free energy
Enthalpy
Thermodynamic properties
1,6-anhydro-beta-glucopyranose

Keywords

  • levoglucosan
  • cellulose pyrolysis
  • density functional theory

Cite this

Zhang, Xiaolei ; Yang, Weihong ; Blasiak, Wlodzimierz. / Levoglucosan formation mechanisms during cellulose pyrolysis. 2013 ; Vol. 104. pp. 19-27.
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Levoglucosan formation mechanisms during cellulose pyrolysis. / Zhang, Xiaolei; Yang, Weihong; Blasiak, Wlodzimierz.

Vol. 104, 30.11.2013, p. 19-27.

Research output: Contribution to journalArticle

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