Theoretical studies on thermal decomposition mechanism of arabinofuranose
| Autor: | Longqin Wu, Jinbao Huang, Chao He, Hong Tong |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Glycolaldehyde
010405 organic chemistry Formic acid Thermal decomposition Acetaldehyde Formaldehyde 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Computational chemistry Organic chemistry Density functional theory Hemicellulose 0210 nano-technology Pyrolysis |
| Zdroj: | Journal of the Energy Institute. 90:372-381 |
| ISSN: | 1743-9671 |
| DOI: | 10.1016/j.joei.2016.04.005 |
| Popis: | The thermal decomposition mechanism of arabinofuranose as hemicellulose model compound was investigated by using density functional theory methods M062X with the 6–31++G(d,p) basis set. Five possible pyrolytic reaction pathways were proposed and the standard kinetic parameters in all reaction pathways were calculated. In reaction pathway (1), arabinofuranose is transformed to acyclic containing-carbonyl isomer through a ring-opening reaction and the isomer further decomposes through five possible pyrolysis reaction pathways (1-1) ∼ (1-5). Reaction pathway (2) describes the evolutionary process of formic acid and reaction pathways (3)–(5) describe the formation process of furanones. The calculation results show that reaction pathways (1-2), (1-4) and (5) are the major reaction channels and reaction pathways (1-1), (1-5), and (2)–(4) are the competitive reaction channels in pyrolysis of arabinofuranose. The major pyrolysis products are low molecular products such as glycolaldehyde 4 , acetaldehyde 12 , 2-furaldehyde 20 , 2-hydroxy-5-hydroxymethyl-furan-3-one 38 and CO. The main competitive products are formaldehyde, formic acid, ethanediol 5 , acetol 9 , 5-hydroxymethyl-furan-3-one 33 , 5-hydroxymethyl-furan-2-one 36 , CO 2 , H 2 , and so on. |
| Databáze: | OpenAIRE |
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