Studies on pyrolysis mechanism of syringol as lignin model compound by quantum chemistry

Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology

Volumn 41, Issue 6, 2013, Pages 657-666

  Huang, Jin Bao ^a   Liu, Chao ^b   Ren, Li Rong ^a   Tong, Hong ^a   Li, Wei Min ^a   Wu, Dan ^a  

^a GUIZHOU MINZU UNIVERSITY   (China)

^b CHONGQING UNIVERSITY   (China)

Author keywords

Density functional theory; Lignin; Pyrolysis mechanism; Syringol

Indexed keywords

BOND STRENGTH (CHEMICAL); DISSOCIATION; ENERGY BARRIERS; LIGNIN; PYROLYSIS; QUANTUM CHEMISTRY;

B3LYP/6-31G; BOND DISSOCIATION ENERGIES; DENSITY FUNCTIONAL THEORY METHODS; DENSITY-FUNCTIONAL-THEORY; LIGNIN MODELS COMPOUNDS; PYROLYSIS MECHANISM; PYROLYSIS PRODUCTS; REACTION PATHWAYS; SYRINGOL; TOTAL ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 84880652854     PISSN: 2097213X     EISSN: 18725813     Source Type: Journal    
DOI: 10.1016/s1872-5813(13)60031-6     Document Type: Article

References (21)

1. MCKENDRY P. Energy production from biomass (part 1): Overview of biomass [J]. Bioresour Technol, 2002, 83(1): 37-46.
2. MAHINPEV N, MURUGAN P, MANI T, RAINA R. Analysis of bio-oil, biogas, and biochar from pressurized pyrolysis of wheat straw using a tubular reactor [J]. Energy Fuels, 2009, 23(5): 2736-2742.
3. HUANG Jin-bao, LIU Chao, ZENG Gui-sheng, XIE Yu, TONG Hong, LI Wei-min. A density functional theory study on the mechanism of levoglucosan pyrolysis [J]. Journal of Fuel Chemistry and Technology, 2012, 40(7): 807-815.
4. HUANG Jin-bao, TONG Hong, LI Wei-min, WU Dan. Molecular dynamic simulation study on thermal decomposition mechanism of lignin [J]. Materials Review, 2012, 26(10): 138-142.
5. LIU Jun-li, JIANG Jian-chun, HUANG Hai-tao. Study on thermal transformations of lignin under curie-point pyrolysis-GC-MS conditions [J]. Chemisty and Industry of Forest Products, 2009, 29(s): 1-6.
6. CABALLERO J A, FONT R, MARCILLA A. Study of the primary pyrolysis of kratf 1ignin at high heating rates: Yields and kineties [J]. J Anal Appl Pyrolysis, 1996, 36(2): 159-178.
7. TAN Hong, WANG Shu-rong, LUO Zhong-yang, YU Chun-jiang, CEN Ke-fa. Experimental study of lignin flash pyrolysis [J]. Journal Zhejiang University (Engineering Science), 2005, 39(5): 710-714.
8. LIU Q, WANG S, ZHENG Y, LUO Z, CEN K. Mechanism study of wood lignin pyrolysis by using TG-FTIR analysis [J]. J Anal Appl Pyrolysis, 2008, 82(1): 170-177.
9. NUNN T R, HOWARD J B, LONGWLL J P, PETERS W A. Product compositions and kinetics in the rapid pyrolysis of milled wood lignin [J]. Ind Eng Chem Process Des Dev, 1985, 24(3): 844-852.
10. BESTE A, BUCHANAN III A C. Computational study of bond dissociation enthalpies for lignin model compounds: Substituent effects in phenethyl phenyl ethers [J]. J Org Chem, 2009, 74(7): 2837-2841.
11. HUANG X, LIU C, HUANG J, LI H. Theory studies on pyrolysis mechanism of phenethyl phenyl ether [J]. Comput Theor Chem, 2011, 976(1-3): 51-59.
12. JIANG Ting-da. Lignin [M]. Beijing: Chemistry Industry Press, 2001.
13. SURYAN M M, KAFAFI S A, STEIN S E. The thermal decomposition of hydroxy- and methoxy-substituted anisoles [J]. J Am Chem Soc, 1989, 111(4): 1423-1429.
14. DORRESTIJN E, MULDER P. The radical-induced decomposition of 2-methoxyphenol [J]. J Chem Soc Perkin Trans, 1999, (2): 777-780.
15. Gaussian 03 [CP]. Gaussian, Inc. Pittsburgh PA, 2003.
16. HUANG J B, LIU C, TONG H, LI W M, WU D. Theoretical studies on pyrolysis mechanism of xylopyranose [J]. Computa Theore Chem, 2012, 1001: 44-50.
17. HUANG Jin-bao, LIU Chao, WEI Shun-an, HUANG Xiao-lu, LI Hao-jie. A theoretical study on the mechanism of levoglucosan formation in cellulose pyrolysis [J]. Journal of Fuel Chemistry and Technology, 2011, 39(8): 590-594.
18. ZHANG Fang-pei, CHENG Xin-lu, LIU Zi-jiang, HU Dong, LIU Yong-gang. Density functional studies on the bond dissociation energy and pyrolysis mechanism of propyl nitrate [J]. Chinese Journal of High Pressure Physics, 2005, 19(2): 189-192.
19. SHEN Wen-hao, CHEN Xiao-quan, LIU Hong-bin, WU Shu-bin. Quantum chemistry research on guaiacol lignin model compound structure and pyrolysis mechanism [J]. Paper Science & Technology, 2010, 29(3): 73-78.
20. ASMADI M, KAWAMOTO H, SAKA S. Thermal reactions of guaiacol and syringol as lignin model aromatic nuclei [J]. J Anal Appl Pyrolysis, 2011, 92(1): 88-98.
21. ASMADI M, KAWAMOTO H, SAKA S. Thermal reactivities of catechols/pyrogallols and cresols/xylenols as lignin pyrolysis intermediates [J]. J Anal Appl Pyrolysis, 2011, 92(1): 76-87.