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Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis

✍ Scribed by Chao Liu; Jinbao Huang; Xiaolu Huang; Haojie Li; Zhi Zhang

Publisher
Elsevier
Year
2011
Tongue
English
Weight
577 KB
Volume
964
Category
Article
ISSN
2210-271X

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The mechanism and kinetics for the decomposition of ␀-hydroxypropaldehyde, primary and secondary ␀-hydroxyketones, were studied by using ab initio RHFr6-31G and RHFr6-31G\* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol y1 at the MP2rrRHFr6-31