期刊
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
卷 104, 期 -, 页码 19-27出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jaap.2013.09.015
关键词
Levoglucosan; Cellulose pyrolysis; Density functional theory
资金
- Vetenskapsradet (Swedish Research Council)
- Chinese Scholarship Council (CSC)
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. (C) 2013 Elsevier B.V. All rights reserved.
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