The decomposition of aromatic hydrocarbons during coal pyrolysis in hydrogen plasma: A density functional theory study

International Journal of Hydrogen Energy

Volumn 37, Issue 23, 2012, Pages 18040-18049

  Huang, Xiaoyuan ^a   Cheng, Dang Guo ^a   Chen, Fengqiu ^a   Zhan, Xiaoli ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

Acetylene; Coal pyrolysis; Density functional theory; Hydrogen; Plasma

Indexed keywords

BENZENE DECOMPOSITION; CARBON SOOT; COAL PYROLYSIS; DECOMPOSITION PATHWAY; DENSITY FUNCTIONAL THEORIES (DFT); HYDROGEN ATOMS; HYDROGEN GAS; HYDROGEN MOLECULE; HYDROGEN PLASMAS; LOW ENERGIES; PRIMARY CONTRIBUTION;

ACETYLENE; ACTIVATION ENERGY; BENZENE; COAL; COKING; HYDROGEN; LIGHTING; PLASMAS; VOLTAGE DIVIDERS;

DENSITY FUNCTIONAL THEORY;

EID: 84868194229     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.09.006     Document Type: Article

References (47)

1. R. Diercks, J.D. Arndt, S. Freyer, R. Geier, O. Machhammer, and J. Schwartze Raw material changes in the chemical industry Chemical Engineering & Technology 31 5 2008 631 637 (Pubitemid 351712121)
2. C.E. Larsson Emission problems and opportunities from calcium carbide production [M] 2006
3. R.L. Bond, I.F. Galbraith, W.R. Lander, and G.I.T. McConnell Production of acetylene from coal, using a plasma jet Nature 200 1963 1313 1314
4. R.L. Bond, W.R. Lander, and G.I.F. McConnell Reaction of coal in a plasma jet Fuel 45 1966 381 395
5. R. Nicholson, and K. Littlewood Plasma pyrolysis of coal Nature 236 1972 397 400
6. L.W. Chen, Y.D. Meng, J. Shen, X.S. Shu, S.D. Fang, and X.Y. Xiong Coal pyrolysis to acetylene using dc hydrogen plasma torch: effects of system variables on acetylene concentration Journal of Physics D: Applied Physics 42 5 2009 055505
7. W.R. Bao, L.P. Chang, and Y.K. Lu Study on main factors influencing acetylene formation during coal pyrolysis in arc plasma Process Safety and Environmental Protection 84 3 2006 222 226 (Pubitemid 43944396)
8. k.C. Xie, Y.K. Lu, Y.J. Tian, and D.Z. Wang Study of coal conversion in an arc plasma jet Energy Sources 24 12 2002 1093 1098
9. M.I. Boulos, P. Fauchais, and E. Pfender Thermal plasma: fundamentals and applications 1994
10. E. Pfender Thermal plasma technology: where do we stand and where are we going? Plasma Chemistry and Plasma Processing 19 1 1999 1 31 (Pubitemid 129327499)
11. H. Huang, and L. Tang Treatment of organic waste using thermal plasma pyrolysis technology Energy Conversion and Management 58 4 2007 1331 1337 (Pubitemid 46283108)
12. C.N. Wu, J.Q. Chen, and Y. Cheng Thermodynamic analysis of coal pyrolysis to acetylene in hydrogen plasma reactor Fuel Processing Technology 91 8 2010 823 830
13. F. Wang, W.K. Guo, X.Q. Yuan, and T.Z. Zhao Thermodynamical study on production of acetylene from coal pyrolysis in hydrogen plasma Plasma Science & Technology 8 3 2006 307 310 (Pubitemid 44523206)
14. Y.J. Tian, K.C. Xie, S.Y. Zhu, and T.H. Fletcher Simulation of coal pyrolysis in plasma jet by CFD model Energy & Fuels 15 6 2001 1354 1358 (Pubitemid 33138056)
15. C.J. Ji, Y.Z. Zhang, and T.C. Ma Flow simulation and optimization of plasma reactors for coal gasifiction Plasma Science & Technology 5 5 2003 1987 1994
16. Y. Cheng, J.Q. Chen, Y.L. Ding, X.Y. Xiong, and Y. Jin Inlet effect on the coal pyrolysis to acetylene in a hydrogen plasma downer reactor The Canadian Journal of Chemical Engineering 86 3 2008 413 420
17. H. Baumann, D. Bitter, H.G. Beiers, J. Klein, and H. Juntgen Pyrolysis of coal in hydrogen and helium plasma Fuel 67 1988 1120 1123
18. D. Bitter, H. Baumann, and J. Klein Relation between coal properties and acetylene yield in plasma pyrolysis Fuel 64 1985 1370 1374
19. K. Littlewood Interaction of coal particles injected into argon and hydrogen plasmas Material Research Society Symposia Proceedings 30 1984 127 132 (Pubitemid 15557230)
20. A. Jess Mechanisms and kinetics of thermal reactions of aromatic hydrocarbons from pyrolysis of solid fuels Fuel 75 1996 1441 1448 (Pubitemid 126365590)
21. O.S.L. Bruinsma, R.S. Geertsma, P. Bank, and J.A. Moulijn Gas phase pyrolysis of coal-related aromatic compounds in coiled tube flow reactor: 1. Benzene and derivatives Fuel 67 1988 323 333
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuserua, M.A. Robb, and J.R. Cheeseman Gaussian 09 revision A.02 2009 Gaussian Inc. Wallingford, CT
23. A.D. Becke The original three parameters hybrid Journal of Chemical Physics 98 7 1993 5648 5652
24. C. Lee, W. Yang, and R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B 37 2 1998 785 789
25. 1 Journal of the American Chemical Society 75 17 1953 4123 4126
26. J.H. Kiefer, L.J. Mizerka, M.R. Patel, and H.C. Wei A shock tube investigation of major pathways in the high-temperature pyrolysis of benzene Journal of Physical Chemistry 89 1985 2013 2019
27. J.M. Nicovich, and A.R. Ravishankara Reaction of hydrogen atom with benzene: kinetics and mechanism Journal of Physical Chemistry 88 1984 2534 2541
28. 6 and chlorobenzene behind shock waves Journal of Physical Chemistry 88 1984 5990 5995
29. W.Q. Deng, K.L. Han, J.H. Huang, and G.Z. He The pyrolysis of benzene at high temperature Chinese Journal of Chemical Physics 11 4 1998 339 347
30. 5 reaction over the ground electronic state The Journal of Chemical Physics 114 19 2001 8421 8435 (Pubitemid 32512389)
31. G.E. Davico, V. Bierbaum, C.H. DePuy, G.B. Ellison, and R.R. Squires The C-H bond energy of benzene Journal of the American Chemical Society 117 1995 2590 2599
32. 6, chlorobenzene, bromobenzene, and iodobenzene behind shock waves Journal of Physical Chemistry 92 9 1988 2442 2448
33. L.K. Madden, L.V. Moskaleva, S. Kristyan, and M.C. Lin Ab initio MO study of the unimolecular decomposition of the phenyl radical Journal of Physical Chemistry A 101 1997 6790 6797 (Pubitemid 127578264)
34. Y.L. Guo, and J.J. Grabowski Reactions of the benzene radical anion in the gas phase, the acidity of the phenyl radical, and the heat of formation of o-Benzyne Journal of the American Chemical Society 113 1991 5923 5931
35. W.Q. Deng, K.L. Han, J.P. Zhan, and G.Z. He Ab initio and RRKM calculations of o-benzyne pyrolysis Chemical Physics Letters 288 1 1998 33 36
36. L.V. Moskaleva, L.K. Madden, and M.C. Lin Unimolecular isomerization/decomposition of ortho-benzyne: ab initio MO/statistical theory study Physical Chemistry Chemical Physics 1 1999 3967 3972
37. X. Zhang, A.T. Maccarone, M.R. Nimlos, Kato Shuji, V.M. Bierbaum, and G.B. Ellison Unimolecular thermal fragmentation of ortho-benzyne The Journal of Chemical Physics 126 4 2007 044312
38. C. Xu, M. Braun-Unkhoff, C. Naumann, and P. Frank A shock tube investigation of H atom production from the thermal dissociation of ortho-benzyne radicals Proceedings of the Combustion Institute 31 1 2007 231 239 (Pubitemid 47424392)
39. R.D. Smith, and A.L. Johnson Mass spectrometric study of the high temperature chemistry of benzene Combustion and Flame 51 1983 1 22
40. R.D. Kern, H.J. Singh, M.A. Esslinger, and P.W. Winkeler Product profiles observed during the pyrolysis of toluene, benzene, butadiene, and acetylene Symposium (International) on Combustion 19 1 1982 1351 1358 (Pubitemid 13529466)
41. H.J. Singh, and R.D. Kern Pyrolysis of benzene behind reflected shock waves Combustion and Flame 54 1-3 1983 49 59
42. J.G. Wang, C.J. Liu, and B. Eliassion Density functional theory study of synthesis of oxygenates and higher hydrocarbons from methane and carbon dioxide using cold plasmas Energy & Fuels 18 1 2004 148 153
43. T. Tanzawa, and W.C. Gardiner Jr. Thermal decomposition of ethylene Combustion and Flame 39 3 1980 241 253
44. Hidaka Yoshiaki, Nishimori Toshihide, Sato Kazutaka, Henmi Yusuke, Okuda Rieko, and Inami Koji Shock-tube and modeling study of ethylene pyrolysis and oxidation Combustion and Flame 117 4 1999 755 776
45. M.Z. Al-Alaml, and J.H. Klefer Shock-tube study of propane pyrolysis. Rate of initial dissociation from 1400 to 2300 K Journal of Physical Chemistry 87 3 1983 499 506
46. S. Petrie, G. Javahery, and D.K. Bohme Gas-phase reactions of benzenoid hydrocarbon ions with hydrogen atoms and molecules: uncommon constraints to reactivity Journal of the American Chemical Society 114 1992 9205 9206
47. Xu C, Vöhringer P, Braun-Unkhoff M, Naumann C, Frank P. High temperature kinetics of the benzene and phenyl system including new results of the ortho-benzyne Decay. Third European Combustion Meeting ECM; 2007.