Journal
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
Volume 110, Issue -, Pages 34-43Publisher
ELSEVIER
DOI: 10.1016/j.jaap.2014.08.002
Keywords
DFT; Levoglucosenone; beta-D-glucopyranose; Cellobiose; Pyrolysis mechanism
Funding
- National Natural Science Foundation of China [51106052, 21202006]
- National High Technology RD Program [2012AA051803]
- National Torch Plan [2013GH561645]
- 111 Project [812034]
- Fundamental Research Funds for the Central Universities [2014ZD17]
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Levoglucosenone (LGO) is a valuable anhydrosugar product from fast pyrolysis of cellulose/biomass, but its formation mechanism is still unclear at present. In this study, density functional theory (DFT) method was employed to examine the different LGO formation pathways from pyrolysis of both beta-D-glucopyranose and cellobiose, and the most favorable pathways were clarified. The results corroborate the previous studies that levoglucosan (LG) is unlikely the essential intermediate to produce LGO. The most feasible LGO formation pathways from both beta-D-glucopyranose and cellobiose include sequential 1,2-dehydration, six-membered hydrogen transfer and enol-keto tautomerization steps. Enol-keto tautomerization is the rate-determining steps for both reactions to form LGO. (C) 2014 Elsevier B.V. All rights reserved.
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