Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI

Catalysis Today

Volumn 226, Issue , 2014, Pages 25-36

  Sastre, German ^a  

^a CSIC   (Spain)

Author keywords

Methanol to hydrocarbons; Molecular dynamics; Propane diffusivity; Small pore acid zeolites

Indexed keywords

ACTIVATION BARRIERS; ATOMISTIC MOLECULAR DYNAMICS; CHEMICAL COMPOSITIONS; COMPUTATIONAL STUDIES; HOST GUEST INTERACTIONS; METHANOL-TO-HYDROCARBONS; PREFERENTIAL DIFFUSION; SMALL-PORE ZEOLITES;

ACTIVATION ENERGY; DIFFUSION; MOLECULAR DYNAMICS; PROPANE; REACTION KINETICS; ZEOLITES;

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EID: 84897641544     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2013.07.021     Document Type: Conference Paper

References (45)

1. B.P.C. Hereijgers, F. Bleken, M.H. Nilsen, S. Svelle, K.-P. Lillerud, M. Bjørgen, B.M. Weckhuysen, and U. Olsbye Product shape selectivity dominates the methanol-to-olefins (MTO) reaction over H-SAPO-34 catalysts J. Catal. 264 2009 77 87
2. K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, and V. Van Speybroeck Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment ChemPhysChem 2013 10.1002/cphc.201201023
3. C. Baerlocher, L.B. McCusker, and D.H. Olson Atlas of Zeolite Framework Types 6th revised edition 2007 Elsevier Amsterdam (The Netherlands) Also in www.iza-sructure.org
4. M. Stöcker Methanol-to-hydrocarbons: catalytic materials and their behavior Microporous Mesoporous Mater. 29 1999 3 48
5. F.J. Keil Methanol-to-hydrocarbons: process technology Microporous Mesoporous Mater. 29 1999 49 66
6. 2 capture J. Membr. Sci. 360 2010 323
7. 4 mixtures Chem. Eng. J. 133 2007 121
8. R. Krishna, and J. van Baten A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows Microporous Mesoporous Mater. 137 2011 83 91
9. A.F. Combariza, D.A. Gomez, and G. Sastre Simulating the properties of small pore silica zeolites using interatomic potentials Chem. Soc. Rev. 42 2013 114 127
10. N. Hedin, G.J. DeMartin, K.G. Strohmaier, and S.C. Reyes PFG NMR self-diffusion of propylene in ITQ-29, CaA and NaCaA: window size and cation effects Microporous Mesoporous Mater. 98 2007 182
11. N. Hedin, G.J. DeMartin, W.J. Roth, K.G. Strohmaier, and S.C. Reyes PFG NMR self-diffusion of small hydrocarbons in high silica DDR CHA and LTA structures Microporous Mesoporous Mater. 109 2008 327 334
12. J. Kärger Comment on 'PFG NMR self-diffusion of small hydrocarbons in high silica DDR CHA and LTA structures Microporous Mesoporous Mater. 116 2008 715 717
13. J. Kärger, D.M. Ruthven, and D.N. Theodorou Diffusion in Nanoporous Materials 2012 Wiley-VCH Weinheim (Germany)
14. D. Olson, US Patent 6488741.
15. V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, and M. Waroquier Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/vis microspectroscopy combined with theoretical simulations ChemCatChem 5 2013 173 184
16. D.I. Kopelevich, and H.-C. Chang Diffusion of inert gases in silica sodalite: importance of lattice flexibility J. Chem. Phys. 115 2001 9519
17. 29Si NMR studies of ZSM-5 frame transitions Catal. Lett. 4 1990 75
18. G. Sastre, and A. Corma Rings and strain in pure silica zeolites J. Phys. Chem. B 110 2006 17949
19. G. Sastre, and A. Corma Predicting structural feasibility of silica and germania zeolites J. Phys. Chem. C 114 2010 1667
20. P. Demontis, and G.B. Suffritti Diffusion in micropores. A comment on the flexibility of framework in molecular dynamics simulations of zeolites Microporous Mesoporous Mater. 125 1-2 2009 160 168
21. M.W. Deem, J.M. Newsam, and J.A. Creighton Fluctuations in zeolite aperture dimensions simulated by crystal dynamics J. Am. Chem. Soc. 114 1992 7198
22. P. Demontis, G.B. Suffritti, and A. Tilocca Diffusion and vibrational relaxation of a diatomic molecule in the pore network of a pure silica zeolite: a molecular dynamics study J. Chem. Phys. 105 1996 5586
23. K.S. Smirnov, and D. Bougeard Molecular dynamical calculation of vibrational spectra. Application to zeolites J. Mol. Struct. 348 1995 155
24. 2 J. Chem. Soc. Chem. Commun. 1984 1271 1273
25. K.-P. Schröder, J. Sauer, M. Leslie, C.R.A. Catlow, and J.M. Thomas Bridging hydroxyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites Chem. Phys. Lett. 188 1992 320
26. J.D. Gale, and N.J. Henson Derivation of interatomic potentials for microporous alumino-phosphates from the structure and properties of berlinite J. Chem. Soc. Faraday Trans. 90 1994 3175
27. G. Sastre, D.W. Lewis, and C.R.A. Catlow Structure and stability of silica species in SAPO molecular sieves J. Phys. Chem. 100 1996 6722 6730
28. G. Sastre, D.W. Lewis, and C.R.A. Catlow Modeling of silicon substitution in SAPO-5 and SAPO-34 molecular sieves J. Phys. Chem. B 101 1997 5249 5262
29. W. Smith, and T. Forester DL-POLY-2.0: A general-purpose parallel molecular dynamics simulation package J. Mol. Graph. 14 1996 136
30. P. Tschaufeser, and S.C. Parker Thermal expansion behavior of zeolites and AlPOs J. Phys. Chem. 99 1995 10609 10615
31. D.A. Woodcock, P. Lightfoot, L.A. Villaescusa, M.J. Diaz-Cabañas, M.A. Camblor, and D. Engberg Negative thermal expansion in the siliceous zeolites chabazite and ITQ-4: a neutron powder diffraction study Chem. Mater. 11 1999 2508 2514
32. J.D. Gale Analytical free energy minimization of silica polymorphs J. Phys. Chem. B 102 1998 5423 5431
33. J.D. Gale GULP: a computer program for the symmetry adapted simulation of solids J. Chem. Soc. Faraday Trans. 93 1997 629 637
34. J.D. Gale, and A.L. Rohl The general utility lattice program (GULP) Mol. Simul. 29 2003 291 341
35. M.M. Martinez-Iñesta, and R.F. Lobo 'Investigation of the negative thermal expansion mechanism of zeolite chabazite using the pair distribution function method J. Phys. Chem. B 109 2005 9389 9396
36. N. Katada, K. Nouno, J.K. Lee, J. Shin, S.B. Hong, and M. Niwa Acidic properties of cage-based small-pore zeolites with different framework topologies and their silico-alumino-phosphate analogues J. Phys. Chem. C 115 2011 22505 22513
37. S.T. Wilson, R.W. Broach, C.S. Blackwell, C.A. Bateman, N.K. McGuire, and R.M. Kirchner Synthesis, characterization and structure of SAPO-56, a member of the ABC double-six-ring family of materials with stacking sequence AABBCCBB Microporous Mesoporous Mater. 28 1999 125 137
38. U. Olsbye, S. Svelle, M. Bjørgen, P. Beato, T.V.W. Janssens, F. Joensen, S. Bordiga, and K.P. Lillerud Conversion of methanol to hydrocarbons: how zeolite cavity and pore size controls product selectivity Angew. Chem. Int. Ed. 51 2012 5810 5831
39. J. Chen, P.A. Wright, J.M. Thomas, S. Natarajan, L. Marchese, S.M. Bradley, G. Sankar, and C.R.A. Catlow Silico-alumino-phosphate number eighteen (SAPO-18): a new microporous solid acid catalyst Catal. Lett. 28 1994 241 248
40. J. Chen, P.A. Wright, J.M. Thomas, S. Natarajan, L. Marchese, S.M. Bradley, G. Sankar, and C.R.A. Catlow SAPO-18 catalysts and their Brønsted acid sites J. Phys. Chem. 98 1994 10216 10224
41. K.J. Laidler, and M.C. King The development of transition-state theory J. Phys. Chem. 87 1983 2657 2664
42. A.L. Spek PLATONAn integrated tool for the analysis of the results of a single crystal structure determination Acta Crystallogr. Sect. A 46 1990 C34
43. G. Sastre, and J.D. Gale ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes Microporous Mesoporous Mater. 43 2001 27 40
44. D.H. Olson, G.T. Kokotailo, S.L. Lawton, and W.M. Meier Crystal structure and structure-related properties of ZSM-5 J. Phys. Chem. 85 1981 2238 2243
45. T. Takaishi, K. Tsutsumi, K. Chubachi, and A. Matsumoto Adsorption induced phase transition of ZSM-5 by p-xylene J. Chem. Soc. Faraday Trans. 94 1998 601 608