Microkinetic Modelling for Propane Oxidation in Channel Flows of a Silver-Based Automotive Catalytic Converter

Authors

• Boonlue Sawatmongkhon - University of Birmingham
• Athanasios Tsolakis - University of Birmingham
• Andrew P. E. York - Johnson Matthey Technology Centre
• Kampanart Theinnoi - King Mongkut's University of Technology North Bangkok

Topic

• Computational fluid dynamics (CFD)
• Catalytic converters
• Lean burn engines
• Combustion and combustion processes
• Corrosion

Citation

Also In

References

1. Ansell, G. P. Bennett, P. S. Cox, J. P. Frost, J. C. Gray, P. G. Jones, A. M. Rajaram, R. R. Walker, A. P. Litorell, M. Smedler, G. 1996 “The development of a model capable of predicting diesel lean NO x catalyst performance under transient conditions,” Applied Catalysis B: Environmental 10 1-3 183 201
2. Wanker, R. Raupenstrauch, H. Staudinger, G. 2000 “A fully distributed model for the simulation of a catalytic combustor,” Chemical Engineering Science 55 20 4709 4718
3. Westerberg, B. Künkel, C. Odenbrand, C. U. I. 2003 “Transient modelling of a HC-SCR catalyst for diesel exhaust aftertreatment,” Chemical Engineering Journal 92 1-3 27 39
4. Wurzenberger, J. C. Wanker, R. 2005 “Multi-scale SCR modeling, 1D kinetic analysis and 3D system simulation,” SAE, Paper No. 2005-01-0948
5. Liu, B. Hayes, R. E. Yi, Y. Mmbaga, J. Checkel, M. D. Zheng, M. 2007 “Three dimensional modelling of methane ignition in a reverse flow catalytic converter,” Computers & Chemical Engineering 31 4 292 306
6. Voltz, S. E. Morgan, C. R. Liederman, D. Jacob, S. M. 1973 “Kinetic study of carbon monoxide and propylene oxidation on platinum catalysts,” Industrial Engineering Chemistry Production Research and Development 12 294 301
7. Santos, H. Costa, M. 2009 “Modelling transport phenomena and chemical reactions in automotive three-way catalytic converters,” Chemical Engineering Journal 148 1 173 183
8. Dumesic, J. A. Rudd, D. F. Aparicio, L. M. Rekoske, J. E. Treviño, A. A. 1993 The Microkinetics of Heterogeneous Catalysis American Chemical Society Washington DC
9. Park, Y. K. Aghalayam, P. Vlachos, D. G. 1999 “A generalized approach for predicting coverage-dependent reaction parameters of complex surface reactions: Application to H 2 oxidation over platinum,” The Journal of Physical Chemistry A (ACS Publications) 103 8101 8107
10. Aghalayam, P. Park, Y. K. Vlachos, D. G. 2000 “Construction and optimization of complex surface-reaction mechanism,” AIChE Journal 46 10 2017 2029
11. Mhadeshwar, A. B. Aghalayam, P. Papavassiliou, V. Vlachos, D. G. 2002 “Surface reaction mechanism development for platinum-catalyzed oxidation of methane,” Proceedings of the Combustion Institute 29 1 997 1004
12. Aghalayam, P. Park, Y. K. Fernandes, N. Papavassiliou, V. Mhadeshwar, A. B. Vlachos, D. G. 2003 “A C1 mechanism for methane oxidation on platinum,” Journal of Catalysis 213 1 23 38
13. Mhadeshwar, A. B. Vlachos, D. G. 2005 “Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on Rh,” The Journal of Physical Chemistry B (ACS Publications) 109 16819 16835
14. Mhadeshwar, A. B. Vlachos, D. G. 2005 “A thermodynamically consistent surface reaction mechanism for CO oxidation on Pt,” Combustion and Flame 142 3 289 298
15. Mhadeshwar, A. B. Vlachos, D. G. 2005 “Hierarchical, multiscale surface reaction mechanism development: CO and H 2 oxidation, water-gas shift, and preferential oxidation of CO on Rh,” Journal of Catalysis 234 1 48 63
16. Mhadeshwar, A. B. Winkler, B. H. Eiteneer, B. Hancu, D. 2009 “Microkinetic modeling for hydrocarbon (HC)-based selective catalytic reduction (SCR) of NO x on a silver-based catalyst,” Applied Catalysis B: Environmental 89 1-2 229 238
17. Deutschmann, O. Maier, L. I. Riedel, U. Stroemman, A. H. Dibble, R. W. 2000 “Hydrogen assisted catalytic combustion of methane on platinum,” Catalysis Today 59 1-2 141 150
18. Chatterjee, D. Deutschmann, O. Warnatz, J. 2001 “Detailed surface reaction mechanism in a three-way catalyst,” Faraday Discussions 119 371 384
19. Quiceno, R. Pérez-Ramírez, J. Warnatz, J. Deutschmann, O. 2006 “Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations,” Applied Catalysis A: General 303 2 166 176
20. Sch??del, B. T. Duisberg, M. Deutschmann, O. 2009 “Steam reforming of methane, ethane, propane, butane, and natural gas over a rhodium-based catalyst,” Catalysis Today 142 1-2 42 51
21. Storsæter, S. Chen, D. Holmen, A. 2006 “Microkinetic modelling of the formation of C 1 and C 2 products in the Fischer-Tropsch synthesis over cobalt catalysts,” Surface Science 600 10 2051 2063
22. Braun, J. Hauber, T. Többen, H. Zacke, P. Chatterjee, D. Deutschmann, O. Warnatz, J. 2000 “Influence of physical and chemical parameters on the conversion rate of a catalytic converter: A numerical simulation study,” SAE, Paper No. 2000-01-0211
23. Chafik, T. Kameoka, S. Ukisu, Y. Miyadera, T. 1998 “In situ diffuse reflectance infrared Fourier transform spectroscopy study of surface species involved in NOx reduction by ethanol over alumina-supported silver catalyst,” Journal of Molecular Catalysis A: Chemical 136 2 203 211
24. Yu, Y. He, H. Feng, Q. 2003 “Novel enolic surface species formed during partial oxidation of CH 3 CHO, C 2 H 5 OH, and C 3 H 6 on Ag/Al 2 O 3 : An in situ DRIFTS study,” The Journal of Physical Chemistry B 107 47 13090 13092
25. Yeom, Y. H. Wen, B. Sachtler, W. M. H. Weitz, E. 2004 “NOx Reduction from Diesel Emissions over a Nontransition Metal Zeolite Catalyst: A Mechanistic Study Using FTIR Spectroscopy,” The Journal of Physical Chemistry B 108 17 5386 5404
26. Yu, Y. He, H. Feng, Q. Gao, H. Yang, X. 2004 “Mechanism of the selective catalytic reduction of NO x by C 2 H 5 OH over Ag/Al 2 O 3 ,” Applied Catalysis B: Environmental 49 3 159 171
27. Yeom, Y. H. Li, M. Sachtler, W. M. H. Weitz, E. 2006 “A study of the mechanism for NOx reduction with ethanol on γ-alumina supported silver,” Journal of Catalysis 238 1 100 110
28. Yeom, Y. H. Li, M. Sachtler, W. M. H. Weitz, E. 2007 “Low-temperature NO x reduction with ethanol over Ag/Y: A comparison with Ag/y-Al 2 O 3 and BaNa/Y,” Journal of Catalysis 246 2 413 427
29. Yeom, Y. Li, M. Savara, A. Sachtler, W. Weitz, E. 2008 “An overview of the mechanisms of NOx reduction with oxygenates over zeolite and Y-Al 2 O 3 catalysts,” Catalysis Today 136 1-2 55 63
30. Zhang, X. Yu, Y. He, H. 2007 “Effect of hydrogen on reaction intermediates in the selective catalytic reduction of NO x by C 3 H 6 ,” Applied Catalysis B: Environmental 76 3-4 241 247
31. Shimizu, K.-i. Kawabata, H. Satsuma, A. Hattori, T. 1999 “Role of Acetate and Nitrates in the Selective Catalytic Reduction of NO by Propene over Alumina Catalyst as Investigated by FTIR,” The Journal of Physical Chemistry B 103 25 5240 5245
32. Shimizu, K.-i. Shibata, J. Yoshida, H. Satsuma, A. Hattori, T. 2001 “Silver-alumina catalysts for selective reduction of NO by higher hydrocarbons: structure of active sites and reaction mechanism,” Applied Catalysis B: Environmental 30 1-2 151 162
33. Burch, R. Breen, J. P. Meunier, F. C. 2002 “A review of the selective reduction of NO x with hydrocarbons under lean-burn conditions with nonzeolitic oxide and platinum group metal catalysts,” Applied Catalysis B: Environmental 39 4 283 303
34. Shimizu, K.-i. Satsuma, A. 2006 “Selective catalytic reduction of NO over supported silver catalysts-practical and mechanistic aspects,” Physical Chemistry Chemical Physics 8 23 2677 2695
35. Yu, Y. Zhang, X. He, H. 2007 “Evidence for the formation, isomerization and decomposition of organo-nitrite and -nitro species during the NO x reduction by C 3 H 6 on Ag/Al 2 O 3 ,” Applied Catalysis B: Environmental 75 3-4 298 302
36. Shibata, J. Shimizu, K.-i. Satokawa, S. Satsuma, A. Hattori, T. 2003 “Promotion effect of hydrogen on surface steps in SCR of NO by propane over alumina-based silver catalyst as examined by transient FT-IR,” Physical Chemistry Chemical Physics 5 2154 2160
37. Bettahar, M. M. Costentin, G. Savary, L. Lavalley, J. C. 1996 “On the partial oxidation of propane and propylene on mixed metal oxide catalysts,” Applied Catalysis A: General 145 1-2 1 48
38. Luo, Y.-R. 2007 Comprehensive Handbook of Chemical Bond Energies CRC Press
39. Shustorovich, E. Sellers, H. 1998 “The UBI-QEP method: A practical theoretical approach to understanding chemistry on transition metal surfaces,” Surface Science Reports 31 1-3 1 119
40. Sellers, H. Shustorovich, E. 2002 “Intrinsic activation barriers and coadsorption effects for reactions on metal surfaces: unified formalism within the UBI-QEP approach,” Surface Science 504 167 182
41. Shustorovich, E. Zeigarnik, A. V. 2003 “The UBI-QEP treatment of polyatomic molecules without bond-energy partitioning,” Surface Science 527 1-3 137 148
42. Frenklach, M. Wang, H. Rabinowitz, M. J. 1992 “Optimization and analysis of large chemical kinetic mechanisms using the solution mapping method--combustion of methane,” Progress in Energy and Combustion Science 18 1 47 73
43. Eränen, K. Lindfors, L.-E. Klingstedt, F. Murzin, D. Y. 2003 “Continuous reduction of NO with octane over a silver/alumina catalyst in oxygen-rich exhaust gases: combined heterogeneous and surface-mediated homogeneous reactions,” Journal of Catalysis 219 1 25 40

Cited By