Density Functional Calculations on the Adsorption of N2O and H2O on the Ion-ex changed ZSM-5

• Autorzy: Gao H. W. , Guo L. , Deng H. H. , Ge L. Y. , Yan T. X.
• Języki publikacji: EN

Abstrakty

EN

Density functional theory (DFT) calculations were performed to study the configuration and electronic states of N2O and H2O adsorbed on the ion-ex changed ZSM-5 using the Gaussian98 program. We also calculated the adsorption energy of NO2 species and H2O ad sorbed on various ion exchanged ZSM-5. The calculated results indicated that Cu+, Co2+ and Ti3+ sites on ZSM-5 have strong affinity to N2O and these metal cations are stable against water poisoning.

Słowa kluczowe

EN

DFT; N2O; H2O; ZSM-5; adsorption energy

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 6
• Strony: 1195--1201
• Opis fizyczny: Bibliogr. 28 poz., rys.

Twórcy

autor

Gao H. W.

autor

Guo L.

autor

Deng H. H.

autor

Ge L. Y.

autor

Yan T. X.

• Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang, 325035, China,

Bibliografia

• 1. Seinfeld J.H. and Pandis S.N., Atmospheric Chemistry and Physics, Trode, NY 1998.
• 2. Jacob D.J., Introduction to Atmospheric Chemistry, Trode, NJ 1999.
• 3. Li Y. and Armor J.N., Appl. Catal. B, 3, 275 (1994).
• 4. Chang Y.-R, McCarty J.G., Wachsman E.D. and Wong V.L., Appl. Catal. B, 4, 283 (1994).
• 5. Chang Y.-R, McCarty J.G. and Zhang Y.L., Catal. Lett., 34, 163 (1995).
• 6. Chang Y.-R, McCarty J.G. and Wachsman E.D., Appl. Catal. B, 6,21 (1995).
• 7. Oi J., Obuchi A., Ogata A., Yagita H., Bamwenda G.R. and Mizuno K., Chem. Lett., 14, 453 (1995).
• 8. Oi J., Obuchi A., Bamwenda G.R., Ogata A., Yagita H., Kushiyama S. and Mizuno K., Appl. Catal. B, 12, 277 (1997).
• 9. Armor J.N., Braymer T.A., Farris T.S., Li Y, Petrocelli F.P., Weist EX., Kannan S. and Swamy C.S., Appl. Catal. B, 7, 397 (1996).
• 10. Dann T.W., SchulzK.H., MannM. and Collings M.,Appl. Catal. B, 6, 1 (1995).
• 11. Zeng H.C. and Pang X.Y, Appl. Catal. B, 13, 113 (1997).
• 12. Li Y. and Armor J.N., Appl. Catal. B, 1, L21 (1992).
• 13. Li Y. and Armor J.N., Appl. Catal. B, 3,55 (1993).
• 14. Yajima K., Ueda Y, Tsuruya H., Kanougi T, Oumi Y, Ammal S.S.C., Takami S., Kubo M. and Miyamoto A., Appl. Catal. A, 194-195, 183 (2000).
• 15. ZhanpeisovN.U., MartraG., Ju W.S., MatsuokaM., Coluccia S. and Anpo M., J. Mol. Catal. A: Chem., 201, 237 (2003).
• 16. Henao J.D., Cordoba L.F. and Corra C.M.D., J. Mol. Catal. A: Chem., 207, 195 (2004).
• 17. 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., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C, Adamo C, Clifford S., Ochterski J., Petersson G.A., AyalaRY, Cui Q., MorokumaK., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.T., Keith T, Al-Laham M.A., Peng C.Y, Nanayakkara A., Gonzalez C, Challacombe M., Gill P.M.W., Johnson B., Chen W, Wong W, Andress J.L., Head-Gordon M., Replogle E.S. and Pople J.A., Gaussian, Inc., Pittsburgh, PA, 1998.
• 18. Guo Y.H., Pu M., Liu L.Y., Li H.F. and Chen B.H., Comput. Mater. Sci., 42, 179 (2008).
• 19. Sung C.Y, Broadbelt L.J. and Snurr R.Q., Catal. Today, 64(1-2), 136 (2008).
• 20. Sosciin H., Castellano O., Hernandez J., Arrieta R, Bermudez Y, Hinchliffe A., Rosa M., Sanchez M., Sierraalta A. and Ruette R, J. Mol. Catal. A: Chem., 278, 165 (2007).
• 21. Pantu P., Boekfa B. and Limtrakul J., J. Mol. Catal. A: Chem., Ill, 171 (2007).
• 22. Lomratsiri J., Probst M. and Limtrakul J., J. Mol. Graph. Model, 25, 219 (2006).
• 23. Namuangruk S., Tantanak D. and Limtrakul J., J. Mol. Catal. A: Chem., 256, 113 (2006).
• 24. Flanigen E.M., Bennett J.M., Grose R.W., Cohen J.P., Patton R.L., Kirchner R.M. and Smith J.V., Nature, 271, 521 (1978).
• 25. Derouane E.G. and Fripiat J.G., Zeolites, 5, 165 (1985).
• 26. Alexis T.B., Catal. Today, 38, 151 (1997).
• 27. Kanougi T, Tsuruya H., Oumi Y, Chatterjee A., Fahmi A., Kubo M. and Miyamoto A., Appl. Surf. Sci., 130, 561 (1998).
• 28. Yokomichi Y, Yamabe T, Kakumoto T, Okada O, Ishikawa H., Nakamura Y, Kimura H. and Yasuda I., Appl. Catal. B, 28, 1 (2000).