Abstract
To understand how reactant hydrocarbons are catalytically converted into more useful products inside the cages of zeolite solids, it is first necessary to evaluate the strength of binding and ease of migration of the reactant within the cages, the inner walls of which house the active sites. As it is not easy to arrive at the properties by direct experiment, especially at elevated temperatures, it is profitable to consider computer simulation, which we show to be a valuable alternative approach for the case of methane inside a model, faujasitic catalyst (Na48 Al48 Si144 O384, abbreviated Na-Y). The information that can be gleaned from the potential-energy distribution functions evaluated by Monte Carlo methods1,2 in the range 10–298 K augurs well for the computational study of bulkier reactants inside other zeolitic catalysts.
This is a preview of subscription content, access via your institution
Access options
Subscribe to this journal
Receive 51 print issues and online access
$199.00 per year
only $3.90 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
Similar content being viewed by others
References
Nicholson, D & Parsonage, N. G. Computer Simulation and the Statistical Mechanics of Adsorption (Academic Press, London, 1982).
Abraham, F. F. Adv. Phys. 35, 1–111 (1986).
Ramdas, S., Thomas, J. M., Klinowski, J., Fyfe, C. A. & Hartman, J. S. Nature 292, 228–230 (1981).
Klinowski, J., Ramdas, S. & Thomas, J. M. JCS Faraday Trans. II 78, 1025–1050 (1982).
Newsam, J. M. Science 231, 1093–1096 (1986).
Mortier, W. J. Compilation of Extra Framework Sites in Zeolites (Butterworths, London, 1982).
Kärger, J. & Pfeifer, H. Zeolites 7, 90–107 (1987).
Bülow, M., Struve, P. & Mietk, W. Z. phys. Chem. 267, 613–616 (1986).
Bezus, A. G., Kiselev, A. V., Lopatkin, A. A. & Du, P. Q. JCS Faraday Trans. II 74, 367–376 (1978).
Nowak, A. K. & Cheetham, A. K. in Proc. 7th Int. Zeolite Conf. (eds Murakami, Y, Lijima, A. & Ward, J. W.) (Kodansha, Elsevier, 1986).
Wright, P. A., Thomas, J. M., Cheetham, A. K. & Nowak, A. K. Nature 318, 611–615 (1985).
Fiedler, K et al. in Proc. 5th Int. Zeolites Conf. (ed. Rees, L. V. C.), (Heyden, London, 1980).
Kretschmer, R. G. & Fielder, K. Z. phys. Chem. 258, 1045–1058 (1977).
Fiedler, K. & Stach, H. Chem. Tech. (Leipzig) 36, 104–108 (1984).
Fiedler K., Stach, H. & Schirmer W. in Theorie der Adsorption an Zeolithen (Sitzungsberichte der AdW der DDR) 17/N, 5–40 (1982).
Yashonath, S. & Rao, C. N. R. Proc. R. Soc. Lond. A400, 61–70 (1985).
Dewar, M. J. S. & Thiel, W. J. Am. Chem. Soc. 99, 4899–4907 (1977).
Fitch, A. N., Jobic, H. & Renouprez, A. J. phys. Chem. 90, 1311–1315 (1986).
Kiselev, A. V. & Du, P. Q. JCS Faraday Trans. II 77, 17–23 (1981).
Barrer, R. M. & Sutherland, J. W. Proc. R. Soc. Lond. A 237, 439–449 (1956).
Habgood, H. W. Can. J. Chem. 12, 2340–2346 (1964).
Neddenriep, R. J. J. Colloid Interface Sci. 28, 293–299 (1968).
Stroud, H. J. F., Richards, E. & Parsonage, N. G. JCS Faraday Trans. I 72, 942–954 (1976).
Richards, E., Stroud, H. J. F. & Parsonage, N. G. JCS Faraday Trans. I 72, 1759–1769 (1976).
Cohen de Lara, E. & Seloudoux, R. JCS Faraday Trans. I 79, 2271–2276 (1983).
Cohen de Lara, E. & Kahn, R. J. Phys., Paris 42, 1029–1038 (1981).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Yashonath, S., Thomas, J., Nowak, A. et al. The siting, energetics and mobility of saturated hydrocarbons inside zeolitic cages: methane in zeolite Y. Nature 331, 601–604 (1988). https://doi.org/10.1038/331601a0
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1038/331601a0
This article is cited by
-
NMR Studies of Quantum Rotors Confined in Zeolite
Journal of Low Temperature Physics (2010)
-
Towards a molecular understanding of shape selectivity
Nature (2008)
-
Study on thermal behaviors of Li/H atom in the bulk graphite by molecular dynamics method
Journal of Materials Science (2007)
-
Influence of temperature inhomogeneity on product profile of reactions occurring within zeolites
Journal of Chemical Sciences (2003)
-
Understanding the acid behaviour of zeolites from theory and experiment
Nature (1993)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.
