Molecular mechanical investigation of the energetics of butene sorbed in H-ferrierite

Molecular Simulation

Volumn 17, Issue 3, 1996, Pages 175-196

  Jousse, Fabien ^a   Leherte, Laurence ^a   Vercauteren, Daniel P ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

Butene isomerization; Diffusion; H ferrierite

Indexed keywords

EID: 0347418806     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608024106     Document Type: Article

References (41)

1. J. Haggin, "Catalysts provide new route to isobutene", C and E News, 71 (31), 28 (1993).
2. H. H. Mooiweer, K. P. de Jong, B. Kraushaar-Czarnetzki, W. H. J. Stork and C. C. H. Krutzen, "Skeletel isomerization of olefins with the zeolite ferrierite as catalyst", in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H. G. Karge, H. Pfeifer and W. Hölderich eds, Elsevier, Amsterdam, 1994, pp. 2327-2334.
3. W. -Q. Xu, Y. -G. Yin, S. L. Suib and C. -L. O'Young, "Coke formation and its effects on shape selective adsorptive and catalytic properties of ferrierite", J. Phys. Chem., 99, 758 (1995).
4. W. -Q. Xu, Y. -G. Yin, S. L. Suib, J. C. Edwards and C. -L. O'Young, "n-butene skeletal isomerization to isobutylene on shape selective catalysts: ferrierite/ZSM-35", J. Phys. Chem., 99, 9443 (1995).
5. P. A. Vaughan, "The crystal structure of the zeolite ferrierite", Acta Cryst., 21, 983 (1966).
6. 29Si MAS-NMR, and computational study of the siliceous form of zeolite ferrierite", J. Am. Chem. Soc., 116, 11849 (1994).
7. C. -L. O'Young, R. J. Pellet, D. G. Casey, J. R. Ugolini and R. A. Sawicki, "Skeletal isomerization of 1-butene on 10-membered ring zeolite catalysts", J. Catalysis, 151, 467 (1995).
8. I. D. Harrison, H. F. Leach and D. A. Whan, "Comparison of the shape selective properties of ferrierite, ZSM-5, and ZSM-11", Zeolites, 7, 21 (1987).
9. M. W. Simon, S. L. Suib, and C. -L. O'Young, "Synthesis and characterization of ZSM-22 zeolites and their catalytic behavior in 1-butene isomerization reactions", J. Catalysis, 147, 484 (1994).
10. S. Natarajan, P. A. Wright and J. M. Thomas, "Catalytic isomerisation of but-1-ene to 2-methylpropene over solid acids: comparison between DAF-1 and other shape selective magnesium-containing aluminophosphates and aluminosilicates", J. Chem. Soc., Chem. Commun., 1861 (1993); R. G. Bell, D. W. Lewis, P. Voigt, C. M. Freeman, J. M. Thomas and C. R. A. Catlow, "Computer modelling of sorbates and templates in microporous materials", in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H. G. Karge, H. Pfeifer and W. Hölderich eds, Elsevier, Amsterdam, 1994, pp. 2075-2082.
11. S. Natarajan, P. A. Wright and J. M. Thomas, "Catalytic isomerisation of but-1-ene to 2-methylpropene over solid acids: comparison between DAF-1 and other shape selective magnesium-containing aluminophosphates and aluminosilicates", J. Chem. Soc., Chem. Commun., 1861 (1993); R. G. Bell, D. W. Lewis, P. Voigt, C. M. Freeman, J. M. Thomas and C. R. A. Catlow, "Computer modelling of sorbates and templates in microporous materials", in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H. G. Karge, H. Pfeifer and W. Hölderich eds, Elsevier, Amsterdam, 1994, pp. 2075-2082.
12. J. G. Fripiat, P. Galet, J. Delhalle, J.-M. André, J. B'Nagy and E. G. Derouane, "A non-empirical molecular orbital study of the siting and pairing of aluminum in ferrierite", J. Phys. Chem., 89, 1937 (1985).
13. K. P. Schröder, J. Sauer, M. Leslie and C. R. A. Catlow, "Siting of Al and bridging hydroxyl group in ZSM-5: a computer simulation study", Zeolites, 12, 20 (1992).
14. Discover User Guide, version 94.0 Biosym Technologies, San Diego, 1994.
15. J.-R. Hill and J. Sauer, "Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Silicates", J. Phys. Chem., 98, 1238 (1994); id., "2. Aluminosilicates", ibid., 99, 9536 (1995).
16. J.-R. Hill and J. Sauer, "Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Silicates", J. Phys. Chem., 98, 1238 (1994); id., "2. Aluminosilicates", ibid., 99, 9536 (1995).
17. M. -H. Fêng and K. -J. Chao, "A theoretical study of aluminium substitution in MFI zeolites", J. Chin. Chem. Soc., 41, 679 (1994).
18. See, e. g., K. S. Smirnov, "Computer simulation study of methane in silicalite", Chem. Phys. Letters, 229, 250 (1994); J. B. Nicholas, F. R. Trouw, J. E. Mertz, L E. Iton and A. J. Hopfinger, 'Molecular dynamics simulation of propane and methane in silicate", J. Phys. Chem., 97, 4149 (1993); M. Ghosh, G. Ananthakrishna, S. Yashonath, P. Demontis and G. Suffritti, "Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites", J. Phys. Chem., 98, 9354 (1994); and references therein.
19. See, e. g., K. S. Smirnov, "Computer simulation study of methane in silicalite", Chem. Phys. Letters, 229, 250 (1994); J. B. Nicholas, F. R. Trouw, J. E. Mertz, L E. Iton and A. J. Hopfinger, 'Molecular dynamics simulation of propane and methane in silicate", J. Phys. Chem., 97, 4149 (1993); M. Ghosh, G. Ananthakrishna, S. Yashonath, P. Demontis and G. Suffritti, "Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites", J. Phys. Chem., 98, 9354 (1994); and references therein.
20. See, e. g., K. S. Smirnov, "Computer simulation study of methane in silicalite", Chem. Phys. Letters, 229, 250 (1994); J. B. Nicholas, F. R. Trouw, J. E. Mertz, L E. Iton and A. J. Hopfinger, 'Molecular dynamics simulation of propane and methane in silicate", J. Phys. Chem., 97, 4149 (1993); M. Ghosh, G. Ananthakrishna, S. Yashonath, P. Demontis and G. Suffritti, "Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites", J. Phys. Chem., 98, 9354 (1994); and references therein.
21. H. Papp, W. Hinsen, M. T. Do and M. Baerns, "The adsorption of methane on H-ZSM-5 zeolite", Thermochim. Acta, 82, 137 (1984); A. S. Chiang, A. G. Dixon, Y. H. Ma, "The determination of zeolite crystal diffusivity by gas chromatography 2. Experimental", Chem. Eng. Sci., 39, 1461 (1984).
22. H. Papp, W. Hinsen, M. T. Do and M. Baerns, "The adsorption of methane on H-ZSM-5 zeolite", Thermochim. Acta, 82, 137 (1984); A. S. Chiang, A. G. Dixon, Y. H. Ma, "The determination of zeolite crystal diffusivity by gas chromatography 2. Experimental", Chem. Eng. Sci., 39, 1461 (1984).
23. C. M. Freeman, C. R. A. Catlow, J. M. Thomas and S. Brode, "The location and energetics of organic molecules in microporous adsorbents and catalysis: a hybrid approach applied to isomeric butenes in a model zeolite", Chem. Phys. Letters, 186, 137 (1991).
24. See, e.g., L. Leherte, J.-M. André, E. G. Derouane and D. P. Vercauteren, "What does zeolitic water look like?: modelization by molecular dynamics simulations", Int. J. Quant. Chem., 42, 1291 (1992); and references therein.
25. M. P. Allen and D. J. Tildesley, Computer Simulations of liquids, Clarendon Press, Oxford, 1987.
26. E. J. Maginn, A. T. Bell and D. N. Theodorou, "Low-occupancy sorption thermodynamics of long alkanes in silicalite via molecular simulation", in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H. G. Karge, H. Pfeifer and W. Hölderich eds, Elsevier, Amsterdam, 1994, pp. 2099-2105.
27. B. Smit and J. Ilja Siepmann, "Simulating the adsorption of alkanes in zeolites", Science, 264, 1118 (1994).
28. R. L. June, A. T. Bell and D. N. Theodorou, "Molecular dynamics studies of butane and hexane in silicalite", J. Phys. Chem., 96, 1051 (1992).
29. E. Hernández and C. R. A. Catlow, "Molecular dynamics simulations of n-butane and n-hexane diffusion in silicalite", Proc. Roy. Soc. Lond. A, 448, 143 (1995).
30. N. J. Henson, A. K. Cheetham, B. K. Peterson, S. D. Pickett and J. M. Thomas, "An investigation of transport and sorption properties of xenon in ferrierite and zeolite L using molecular dynamics", J. Comput.-Aided Mat. Design, 1, 41 (1993).
31. J. Caro, M. Bülow, W. Schirmer, J. Kärger, W. Heink, H. Pfeifer and S. P. Zdanov, "Microdynamics of methane, ethane and propane in ZSM-5 type zeolites", J. Chem. Soc. Faraday Trans. I, 81, 2541 (1985).
32. D. Theodorou and J. Wei, "Diffusion and reaction in blocked and high occupancy zeolite calalysts", J. Catalysis, 83, 205 (1983).
33. R. M. Barrer and L. V. C. Rees, "Sorption and mixtures, part 3. Polar sorbates as modifiers of zeolite crystals", Trans. Faraday Soc., 50, 989 (1954).
34. S. M. Auerbach, N. J. Henson, A. K. Cheetham and H. L. Metiu, "Transport theory for cationic zeolites: diffusions of benzene in Na-X". J. Phys. Chem., 99, 10600 (1995).
35. 6 diffusion in silicalite", J. Phys. Chem., 95, 8866 (1991).
36. A. F. Voter and J. D. Doll, "Dynamical corrections to transition state theory for multistate systems: surface self-diffusion in the rare event regime", J. Chem. Phys., 82, 80 (1985).
37. P. W. Atkins, Physical Chemistry, fifth edition, Oxford University Press (1994).
38. E. G. Derouane, J.-M. Andrè and A. A. Lucas, "Surface curvature effects in physisorption and catalysis by microporous solids and molecular sieves", J. Catalysis, 110, 58 (1988); I. Derycke, J.-P. Vigneron, Ph. Lambin, A. A. Lucas and E. G. Derouane, "Physisorption in confined geometry", J. Chem. Phys., 94, 4620 (1991).
39. E. G. Derouane, J.-M. Andrè and A. A. Lucas, "Surface curvature effects in physisorption and catalysis by microporous solids and molecular sieves", J. Catalysis, 110, 58 (1988); I. Derycke, J.-P. Vigneron, Ph. Lambin, A. A. Lucas and E. G. Derouane, "Physisorption in confined geometry", J. Chem. Phys., 94, 4620 (1991).
40. P. Santikary and S. Yashonath, "Dynamics of zeolite cage and its effect on the diffusion properties of sorbates: persistence of diffusion anomaly in NaA zeolite", J. Phys. Chem., 98, 9252 (1994).
41. S. Yashonath and S. Bandyopadhyay, "Surprising diffusion behavior in the restricted regions of silicalite", Chem. Phys. Lett., 228, 284 (1994).