DOI: 10.1021/jp993194h. Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5

Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5

10.1021/jp993194h

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Zygmunt, S. A., Curtiss, L. A., Zapol, P., & Iton, L. E. (2000). Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5. The Journal of Physical Chemistry B, 104(9), 1944â1949.

Authors 4

S. A. Zygmunt (first)
L. A. Curtiss (additional)
P. Zapol (additional)
L. E. Iton (additional)

References 27 Referenced 99

{'key': 'jp993194hb00001/jp993194hb00001_1', 'volume-title': 'Zeolite Chemistry and Catalysis', 'author': 'Poutsma M.', 'year': '1976'} / Zeolite Chemistry and Catalysis by Poutsma M. (1976)
10.1021/ja00188a016 / J. Am. Chem. Soc. by Haw J. F. (1989)
10.1021/ar950105k / Acc. Chem. Res. by Haw J. F. (1996)
10.1006/jcat.1994.1313 / J. Catal. by Kwak B. S. (1994)
10.1016/0021-9517(92)90273-K / J. Catal. by Krannila H. (1992)
10.1021/ja00091a072 / J. Am. Chem. Soc. by Sommer J. (1994)
10.1007/BF00813921 / Catal. Lett. by Kazansky V. B. (1994)
10.1016/0926-860X(96)00060-9 / Appl. Catal. by Kazansky V. B. (1996)
10.1021/jp9523231 / J. Phys. Chem. by Blaszkowski S. R. (1996)
10.1006/jcat.1997.1574 / J. Catal. by Rigby A. M. (1997)
10.1016/0009-2614(95)01149-3 / J. Chem. Phys. Lett. by Collins S. J. (1995)
10.1023/A:1019066718512 / Catal. Lett. by Kazansky V. B. (1997)
10.1006/jcat.1995.1304 / J. Catal. by Narbeshuber T. F. (1995)
10.1016/S0144-2449(97)00024-9 / Zeolites by Olson D. H. (1997)
10.1021/j100151a024 / J. Phys. Chem. by Brand H. V. (1993)
10.1021/jp952913z / J. Phys. Chem. by Zygmunt S. A. (1996)
{'key': 'jp993194hb00018/jp993194hb00018_1', 'volume-title': 'Ab Initio Molecular Orbital Theory', 'author': 'Hehre W. J.', 'year': '1987'} / Ab Initio Molecular Orbital Theory by Hehre W. J. (1987)
{'key': 'jp993194hb00019/jp993194hb00019_1', 'volume-title': 'Gaussian 94', 'author': 'Frisch M. J.', 'year': '1995'} / Gaussian 94 by Frisch M. J. (1995)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1021/j100096a001 / J. Phys. Chem. by Stephens P. J. (1994)
10.1021/jp973203r / J. Phys. Chem. B by Frash M. V. (1998)
10.1021/jp960976r / J. Phys. Chem. by Scott A. P. (1996)
10.1107/S0108768187098173 / Acta Crystallogr. by van Konigsveld H. (1987)
{'key': 'jp993194hb00025/jp993194hb00025_1', 'volume-title': 'Proceedings of the 12th International Zeolite Conference; Treacy, M. M. J., Marcus, B. K., Bisher, M. E., Higgins, J. B., Eds.; Materials Research Society:\u2009 Pittsburgh, PA', 'author': 'Curtiss L. A.'} / Proceedings of the 12th International Zeolite Conference; Treacy, M. M. J., Marcus, B. K., Bisher, M. E., Higgins, J. B., Eds.; Materials Research Society: Pittsburgh, PA by Curtiss L. A.
Even after over one hundred optimization cycles, the B3LYP/ 6-31G(d)ts-3structure did not satisfy all of the default convergence criteria in the Gaussian 94 program, although its energy was changing by less than 10-5Ha. The frequency calculation based on this geometry resulted in only one imaginary frequency, which corresponded to the reaction coordinate.
10.1021/ja00087a039 / J. Am. Chem. Soc. by Carneiro J. W. (1994)
10.1021/jp960488j / J. Phys. Chem. by Foresman J. B. (1996)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 2:02 a.m.)
Deposited	3 years, 10 months ago (Oct. 8, 2021, 9:45 p.m.)
Indexed	4 months ago (April 22, 2025, 6:25 a.m.)
Issued	25 years, 6 months ago (Feb. 11, 2000)
Published	25 years, 6 months ago (Feb. 11, 2000)
Published Online	25 years, 6 months ago (Feb. 11, 2000)
Published Print	25 years, 5 months ago (March 1, 2000)

Funders 0

None

BibTeX

@article{Zygmunt_2000, title={Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5}, volume={104}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp993194h}, DOI={10.1021/jp993194h}, number={9}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Zygmunt, S. A. and Curtiss, L. A. and Zapol, P. and Iton, L. E.}, year={2000}, month=feb, pages={1944–1949} }

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