Adsorption of the Butene isomers in faujasite: A combined ab-initio theoretical and experimental study

Journal of Physical Chemistry B

Volumn 107, Issue 40, 2003, Pages 11065-11071

  Tielens, Frederik ^a   Denayer, Joeri F M ^a   Daems, Inge ^a   Baron, Gino V ^a   Mortier, Wilfried J ^b   Geerlings, Paul ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BUTENES; CHROMATOGRAPHY; ELECTROSTATICS; GRAVIMETRIC ANALYSIS; INTERFACIAL ENERGY; ISOMERS; MATHEMATICAL MODELS; NUMERICAL ANALYSIS; OPTIMIZATION; QUANTUM THEORY; SODIUM COMPOUNDS;

FAUJASITE; PULSE CHROMATOGRAPHIC METHOD;

ZEOLITES;

EID: 0142248914     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0223760     Document Type: Article

References (51)

1. U.S. Pat. 6,022,398 (2000) to Korea Institute of Energy Research.
2. Jousse, F.; Leherte, L.; Vercauteren, D. P. J. Mol. Catal. A 1997, 119, 165.
3. Jousse, F.; Auerbach, S. M.; Vercauteren, D. P. J. Phys. Chem. B 1998, 102, 6507.
4. Tomlinson-Tschaufeser, P.; Freeman, C. M. Catal. Lett. 1999, 60, 77.
5. Schoofs, B.; Martens, J. A.; Jacobs, P. A.; Schoonheydt, R. A. J. Catal. 1999, 183, 355.
6. Schoofs, B.; Schuermans, J.; Schoonheydt, R. A. Microporous Mesoporous Mater. 2000, 35, 99.
7. Van Dun, J. J.; Dhaeze, K.; Mortier, W. J.; Vaughan, D. E. J. Phys. Chem. Solids 1989, 50, 469.
8. Peirs, J.-C.; De Proft, F.; Baron, G.; Van Alsenoy, C.; Geerlings, P. J. Chem. Soc., Chem. Commun. 1997, 531.
9. Tielens, F.; Langenaeker, W.; Ocakoglu, A. R.; Geerlings, P. J. Comput. Chem. 2000, 21, 909.
10. Tielens, F.; Geerlings, P. J. Mol. Catal. A 2001, 166, 175.
11. Tielens, F.; Geerlings, P. Int. J. Quantum Chem. 2001, 84, 58.
12. Tielens, F.; Geerlings, P. Chem. Phys. Lett. 2002, 354, 474.
13. Tielens, F.; Baron, G. V.; Geerlings, P. Proceedings FOA7; Nagasaki, Japan, 2002; p 393.
14. De Luca, G.; Arbouznikov, A.; Goursot, A.; Pullumbi, P. J. Phys. Chem. B 2001, 105, 4663.
15. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533.
16. Harlfinger, R.; Hoppach, D.; Quascik, U.; Quitzsch, K. Zeolites 1983, 3, 123.
17. Ruthven, D. M.; Kaul, B. K. Adsorption 1998, 4, 269.
18. Parr, R. G.; Yang, W. Annu. Rev. Phys. Chem. 1995, 46, 701.
19. Geerlings, P.; De Proft, F.; Langenaeker, W. In Density Functional Methods: Applications in Chemistry and Material Science; Springborg, M., Ed.; John Wiley, New York, 1997.
20. Geerlings, P.; De Proft, F.; Langenaeker, W. Adv. Quantum Chem. 1999, 33, 303.
21. Geerlings, P.; De Proft, F. Int. J. Quantum Chem. 2000, 80, 225.
22. Chermette, H. J. Comput. Chem. 1999, 20, 129.
23. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
24. Kärger, J.; Ruthven, D. M. Diffusion in Zeolites and Other Microporous Solids; John Wiley & Sons: New York, 1992.
25. Eder, F.; Stockenhuber, M.; Lercher, J. A. J. Phys. Chem. B 1997, 101, 5414.
26. Denayer, J. F. M.; Baron, G. V.; Jacobs, P. A.; Martens, J. A. J. Phys. Chem. B 1998, 102, 3077.
27. Katsanos, N. A.; Lycourghiotis, A.; Tsiatsios, A. J. Chem. Soc., Faraday Trans. 1978, 74, 575.
28. Atkinson, D.; Curthoys, G. J. Chem. Educ. 1979, 12, 802.
29. Sawyer, D. T.; Brookman, D. J. Anal. Chem. 1968, 40, 1847.
30. Okamura, J. P.; Sawyer, D. T. Anal. Chem. 1971, 43, 1730.
31. Koch, W.; Holthausen, M. C. A. A Chemist's Guide to Density Functional Theory; Wiley-VCH; Weinheim, 2000.
32. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
33. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
34. Stephens, P. J.; Delvin, F. J.; Chablowski, C.; Firsch, M. J. J. Phys. Chem. 1994, 98, 11623.
35. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kucin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, Pomelli, B.; Adamo, C.; Clifford, S.; Ochteski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. R.; Rabuck, A. D.; Raghavchari, K.; Foresman, Cioslowski, J. B.; Ortiz, J.; J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. Gaussian 98, revision A.6; Gaussian Inc.: Pittsburgh, PA, 1998.
37. Van Alsenoy, C.; Peeters, A. J. Mol. Struct. (THEOCHEM) 1993, 286, 19.
38. Krishnamurty, S.; Pal, S.; Vetrievel, R. Studies in Surface Science and Catalysis, (Recent Advances in Basic and Applied Aspects of Industrial Catalysis) 1998, 113, 321.
39. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
40. (a) Maginn, E. J.; Bell, A. T.; Theodorou, D. N. Stud. Surf. Sci. Catal. 1994, 84, 2099.
41. (b) Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1994, 98, 5111.
42. (c) Smit, B.; Siepmann, J. I. Science 1994, 264, 1118.
43. (d) Van Tassel, P. R.; Davis, H. T.; McCormick, A. V. AICHE J. 1994, 40, 925.
44. (e) Maginn, E. J.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1995, 99, 2057.
45. (f) Macedonia, M. D.; Maginn, E. J. Mol. Phys. 1999, 96, 1375.
46. Shannon, R. D. Acta Crystallogr. 1976, A32, 751.
47. Buckingham, A. D. In Intermolecular Interactions: From Diatomics to Biopolymers; Pullman, B., Ed.; John Wiley & Sons: New York, 1978.
48. Maryott, A. A.; Buckley, F. U.S. National Bureau of Standards Circular No. 537, 1953.
49. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1984, 82, 4049.
50. Atkinson, D.; Curthoys, G. J. Chem. Soc., Faraday Trans. 1 1981, 77, 897.
51. Bond, G. C.; Keane, M. A.; Kral, H.; Lercher, J. A. Catal. Rev.-Sci. Eng. 2000, 42, 323.