A joint experimental-theoretical study on trimethylphosphine adsorption on the Lewis acidic sites present in TS-1 zeolite

Journal of Molecular Structure

Volumn 882, Issue 1-3, 2008, Pages 24-29

  Yang, Gang ^a,b   Zhuang, Jianqin ^c   Ma, Ding ^a   Lan, Xijie ^a   Zhou, Lijun ^b   Liu, Xianchun ^a   Han, Xiuwen ^a   Bao, Xinhe ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b NORTHEAST FORESTRY UNIVERSITY   (China)

^c NORTHEASTERN UNIVERSITY   (United States)

Author keywords

Catalysis; Density functional; Lewis acid; MAS NMR; Zeolite

Indexed keywords

ADSORPTION; CATALYST ACTIVITY; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; HYDROLYSIS; NUCLEAR MAGNETIC RESONANCE;

ADSORPTION ENERGIES; LEWIS ACID; MULLIKEN CHARGE ANALYSES; TRIMETHYLPHOSPHINE (TMP);

ZEOLITES;

EID: 44349101515     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.09.005     Document Type: Article

References (29)

1. M. Taramasso, G. Perego, B. Notari, US Patent, 4410501 1983.
2. Notari B. Adv. Catal. 41 (1996) 253 and references therein.
3. Ratnasamy P., Srinivas D., and Knozinger H. Adv. Catal. 48 (2004) 1
4. Sinclair P.E., Sankar G., Catlow C.R.A., Thomas J.M., and Maschmeyer T. J. Phys. Chem. B 101 (1997) 4232
5. Karlsen E., and Schöffel K. Catal. Today 32 (1996) 107
6. Hijar C.A., Jacubinas R.M., Eckert J., Henson N.J., Hay P.J., and Ott K.C. J. Phys. Chem. B 104 (2000) 12157
7. Lamberti C., Bordiga S., Zecchina A., Artioli G., Marra G., and Spanò G. J. Am. Chem. Soc. 123 (2001) 2204
8. Damin A., Bordiga S., Zecchina A., and Lamberti C. J. Chem. Phys. 117 (2002) 226
9. Zhuang J.Q., Yang G., Ma D., Lan X.J., Liu X.M., Han X.W., Bao X.H., and Müller U. Angew. Chem. Int. Ed. 43 (2004) 6377
10. Zhuang J.Q., Ma D., Yan Z.M., Deng F., Liu X.M., Han X.W., Bao X.H., Liu X.W., Guo X.W., and Wang X.S. J. Catal. 221 (2004) 670
11. Yang G., Zhou L.J., Liu X.C., Han X.W., and Bao X.H. Struct. Chem. 18 (2007) 353
12. Limtrakul J., Inntam C., and Truong T.N. J. Mol. Catal. A: Chemical 207 (2004) 137
13. Corma A., Diaz U., Domine M.E., and Fornś V. J. Am. Chem. Soc. 122 (2000) 2804
14. Corma A., and Garcia H. Chem. Rev. 103 (2003) 4307
15. Sastre G., and Corma A. Chem. Phys. Lett. 302 (1999) 447
16. Yang G., Wang Y., Zhou D.H., Liu X.C., Han X.W., and Bao X.H. J. Mol. Catal. A 237 (2005) 36
17. Yang G., Zhou L.J., Liu X.C., Han X.W., and Bao X.H. J. Phys. Chem. B 110 (2006) 22295
18. Yang G., Zhou D.H., Liu X.C., Han X.W., and Bao X.H. J. Mol. Struct. 797 (2006) 12297
19. 2 distances at 2.399 and 2.465 Å, respectively. T7 site was selected for further studies since it is the only common T site recognized as possible Ti locations by two independent research groups [6,7]. There is one exception with a short optimized Ti-P distance at 3.036 Å, where the Ti atom was incorporated on the T12 site (Table 1). Accordingly, the T12 site together with the T7 site will be fully investigated in the present work, see the details in Section 4.
20. DMOL 3, CERIUS2, Version 4.2, Molecular Simulations Inc., 2000.
21. Gleeson D., Sankar G., Catlow C.R.A., Thomas J.M., Spanó G., Bordiga S., Zecchina A., and Lamberti C. Phys. Chem. Chem. Phys. 2 (2000) 4812
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A., Jr. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople Gaussian 98, Revision A.9 Gaussian, Inc.: Pittsburgh, PA, 1998.
23. Becke A.D. Phys. Rev. A 38 (1988) 3098
24. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
25. Ditchfield R. Mol. Phys. 27 (1974) 789
26. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
27. Zhao B.Y., Pan H.J., and Lunsford J.H. Langmuir 15 (1999) 2761
28. Zhanpeisov N.U., and Anpo M. J. Am. Chem. Soc. 126 (2004) 9439
29. Parker Jr W.O. Magn. Reson. Chem. 37 (1999) 433