Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach

Chemical Engineering Science

Volumn 65, Issue 8, 2010, Pages 2472-2480

  Hansen, N ^a   Krishna, R ^b   van Baten, J M ^b   Bell, A T ^c   Keil, F J ^a  

^a HAMBURG UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

^c University of California   (United States)

Author keywords

Alkylation; Dehydrogenation; Heterogeneous catalysis; Mixture diffusion; Molecular simulations; Zeolites

Indexed keywords

CONTINUUM MODEL; DEHYDROALKYLATION; DESIGN AND OPERATIONS; DESIGN EQUATION; ETHANE DEHYDROGENATION; FIXED BED REACTOR; GAS PHASE COMPOSITION; HETEROGENEOUS CATALYSIS; LANGMUIR-HINSHELWOOD; MEMBRANE REACTOR; MIXTURE DIFFUSIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; MONTE CARLO; MULTI-SCALE APPROACHES; PHYSICAL PROCESS; POWER-LAW; QUANTUM CHEMICAL CALCULATIONS; RATE EXPRESSION; REACTION MIXTURE; REACTOR SIMULATION; TRANSITION STATE THEORIES;

ADSORPTION; ALKYLATION; APPROXIMATION THEORY; BENZENE; BENZENE REFINING; BIOREACTORS; CATALYSIS; CONTINUUM MECHANICS; DEHYDROGENATION; DIFFUSION; ETHANE; ETHYLENE; EXTRAPOLATION; HYDROCARBONS; MIXTURES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; SILICATE MINERALS; ZEOLITES;

REACTION KINETICS;

EID: 77649187920     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2009.12.028     Document Type: Article

References (45)

1. Baur R., and Krishna R. The effectiveness factor for zeolite catalysed reactions. Catalysis Today 105 (2005) 173-179
2. Berger R.J., Stitt E.H., Marin G.B., Kapteijn F., and Moulijn J.A. Chemical reaction kinetics in practice. CATTECH 5 (2001) 30-60
3. Bigey C., and Su B.-L. Propane as alkylating agent for alkylation of benzene on HZSM-5 and Ga-modified HZSM-5 zeolites. Journal of Molecular Catalysis A: Chemical 209 (2004) 179-187
4. Bos A.N.R., Lefferts L., Marin G.B., and Steijns M.H.G.M. Kinetic research on heterogeneously catalysed processes: a questionnaire on the state-of-the-art in industry. Applied Catalysis A: General 160 (1997) 185-190
5. Derouane E.G., He H., Derouane-Abd Hamid S.B., Lambert D., and Ivanova I.I. In situ MAS NMR spectroscopy study of catalytic reaction mechanisms. Journal of Molecular Catalysis A: Chemical 158 (2000) 5-17
6. Dudukovic M.P. Reaction engineering: Status and future challenges. Chemical Engineering Science 65 (2010) 3-11
7. Dwyer F.G., Lewis P.J., and Schneider F.H. Efficient, non-polluting ethylbenzene process. Chemical Engineering 83 (1976) 90-91
8. Gill P.E., and Murray W. Algorithms for the solution of the nonlinear least-squares problem. SIAM Journal on Numerical Analysis 15 (1978) 977-992 NAG-routine E04FYF
9. Graf P.O., and Lefferts L. Reactive separation of ethylene from the effluent gas of methane oxidative coupling via alkylation of benzene to ethylbenzene on ZSM-5. Chemical Engineering Science 64 (2009) 2773-2780
10. Haag, W.O., Olson, D.H., Weisz, P.B., Shape-selective catalysis in aromatics processing. In: Grünwald, H., (Ed.), Chemistry for the Future, Proceedings of the 29th IUPAC Congress, Pergamon Press, Oxford, p. 327.
11. Hansen N., Jakobtorweihen S., and Keil F.J. Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system. The Journal of Chemical Physics 122 (2005) 164705-1/11
12. Hansen N., Brüggemann T., Bell A.T., and Keil F.J. Theoretical investigation of benzene alkylation with ethene over H-ZSM-5. Journal of Physical Chemistry C 112 (2008) 15402-15411
13. Hansen N., Krishna R., van Baten J.M., Bell A.T., and Keil F.J. Analysis of diffusion limitation in the alkylation of benzene with ethene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations, and a continuum approach. Journal of Physical Chemistry C 113 (2009) 235-246
14. Ivanova I.I., Blom N., and Derouane E.G. C MAS NMR mechanistic study of benzene alkylation with propane over Ga-modified H-ZSM-5 catalyst. Journal of Molecular Catalysis A: Chemical 109 (1996) 157-168
15. Jakobtorweihen S., Hansen N., and Keil F.J. Combining reactive and configurational-bias Monte Carlo: Confinement influence on the propene metathesis reaction system in various zeolites. The Journal of Chemical Physics 125 (2006) 224709-1/9
16. Kato S., Nakagawa K., Ikenaga N., and Suzuki T. Alkylation of benzene with ethane over platinum loaded zeolite catalyst. Catalysis Letters 73 (2001) 175-180
17. Krishna R., and Baur R. On the Langmuir-Hinshelwood formulation for zeolite catalysed reactions. Chemical Engineering Science 60 (2005) 1155-1166
18. Krishna R. Describing the diffusion of guest molecules inside porous structures. Journal of Physical Chemistry C 113 (2009) 19756-19781
19. Labinger J.A., and Bercaw J.E. Understanding and exploiting C-H bond activation. Nature 417 (2002) 507-514
20. Lu M., Wu Y., Zhu Z., Sun H., and Chen Q. Ethylbenzene synthesis over AB-97 zeolite. I. The intrinsic kinetics and macrokinetics. Petrochemical Technology (China) 30 (2001) 182-187
21. Lukyanov D.B., and Vazhnova T. Highly selective and stable alkylation of benzene with ethane into ethylbenzene over bifunctional PtH-MFI catalysts. Journal of Molecular Catalysis A: Chemical 279 (2008) 128-132
22. Lukyanov D.B., and Vazhnova T. A kinetic study of benzene alkylation with ethane into ethylbenzene over bifunctional PtH-MFI catalyst. Journal of Catalysis 257 (2008) 382-389
23. Masuda T., Fujikata Y., Nishida T., and Hashimoto K. The influence of acid sites on intracrystalline diffusivities within MFI-type zeolites. Microporous and Mesoporous Materials 23 (1998) 157-167
24. Meriaudeau, P., Sapaly, G., Naccache, C., 1993. T.E.M. and catalytic property study of Pt-Ga on HZSM-5. In: Proceedings of the Ninth International Zeolite Conference. Butterworth-Heinemann, Boston, pp. 583-589.
25. In: Mezaki R., and Inoue H. (Eds). Rate Equations for Solid-Catalyzed Reactions (1991), University of Tokyo Press, Tokyo
26. Myers A.L., and Prausnitz J.M. Thermodynamics of mixed gas adsorption. A.I.Ch.E. Journal 11 (1965) 121-127
27. Nakasaka Y., Tago T., Odate K., and Masuda T. Measurement of intracrystalline diffusivity of benzene within MFI-type zeolite from bulk benzene/cyclohexane liquid phase. Microporous and Mesoporous Materials 112 (2008) 162-169
28. Nolley J.P., and Katzer J.R. Desorption influence on benzene alkylation with olefins over Y zeolites. Advances in Chemistry 121 (1973) 563-574
29. Perego C., and Ingallina P. Recent advances in the industrial alkylation of aromatics: new catalysts and new processes. Catalysis Today 73 (2002) 3-22
30. Rezai S.A.S., and Traa Y. Equilibrium shift in membrane reactors: a thermodynamic analysis of the dehydrogenative conversion of alkanes. Journal of Membrane Science 319 (2008) 279-285
31. Santhosh Kumar M., Holmen A., and Chen D. The influence of pore geometry of Pt containing ZSM-5, Beta and SBA-15 catalysts on dehydrogenation of propane. Microporous and Mesoporous Materials 126 (2009) 152-158
32. Shi Y., Gao Y., Dai Y., and Yuan W. Kinetics for benzene plus ethylene reaction in near critical regions. Chemical Engineering Science 56 (2001) 1403-1410
33. Shpiro E.S., Shevchenko D.P., Tkachenko O.P., and Dmitriev R.V. Platinum promoting effects in Pt/Ga zeolite catalysts of lower alkane aromatization. I. Ga and Pt electronic states, dispersion and distribution in zeolite crystals in dependence of preparation techniques. Dynamic effects caused by reaction mixture. Applied Catalysis A: General 107 (1994) 147-164
34. Shpiro E.S., Shevchenko D.P., Dmitriev R.V., Tkachenko O.P., and Minachev K.M. Platinum promoting effects in Pt/Ga zeolite catalysts of lower alkane aromatization. II. The catalytic properties in n-butane aromatization, formation of the catalytically active sites and reaction mechanism. Applied Catalysis A: General 107 (1994) 165-180
35. 4 over ZSM-5 or beta-zeolite-effect of zeolite pore openings and of the hydrocarbons involved on the mechanism of alkylation. Industrial and Engineering Chemistry Research 34 (1995) 1517-1528
36. Smirnov A.V., Mazin E.V., Yuschenko V.V., Knyazeva E.E., Nesterenko S.N., Ivanova I.I., Galperin L., Jensen R., and Bradley S. Benzene alkylation with propane over Pt-modified MFI zeolites. Journal of Catalysis 194 (2000) 266-277
37. Smirnov A.V., Mazin E.V., Ponomoreva O.A., Knyazeva E.E., Nesterenko S.N., and Ivanova I.I. Benzene alkylation with alkanes over modified MFI catalysts. Studies in Surface Science and Catalysis 135 (2001) 153
38. Stakheev A.Y., Shpiro E.S., Tkachenko O.P., Jaeger N.I., and Schulz-Ekloff G. Evidence for monoatomic platinum species in H-ZSM-5 from FTIR spectroscopy of chemisorbed CO. Journal of Catalysis 169 (1997) 382-388
39. Temel B., Meskine H., Reuter K., Scheffler M., and Metiu H. Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions. The Journal of Chemical Physics 126 (2007) 204711-1/12
40. Todorova S., and Su. B.-L. Effects of acidity and combination of Ga and Pt on catalytic behavior of Ga-Pt modified ZSM-5 catalysts in benzene alkylation with pure propane. Catalysis Today 93-95 (2004) 417-424
41. Turner C.H., Brennan J.K., Lísal M., Smith W.R., Johnson J.K., and Gubbins K.E. Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review. Molecular Simulation 34 (2008) 119-146
42. Weitkamp J. Alkylation of hydrocarbons with zeolite catalysts-commercial applications and mechanistic aspects. Acta Physica et Chemica (Szeged) 31 (1985) 271-290
43. Weitkamp J., and Puppe L. Catalysis and Zeolites-Fundamentals and Applications (1999), Springer, Berlin
44. You H., Long W., and Pan Y. The Mechanism and kinetics for the alkylation of benzene with ethylene. Petroleum Science and Technology 24 (2006) 1079-1088
45. Zholobenko V.L., Lei G.-D., Carvill B.T., Lerner B.A., and Sachtler W.M.H. Identification of isolated Pt atoms in H-mordenite. Journal of the Chemical Society, Faraday Transactions 90 (1994) 233-238