Theoretical study of transition metal cation exchanged zeolites: Interaction with NO

Journal of Molecular Structure: THEOCHEM

Volumn 912, Issue 1-3, 2009, Pages 88-94

  Uzunova, Ellie L ^a   Mikosch, Hans ^b   Hafner, Jürgen ^c  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^c UNIVERSITY OF VIENNA   (Austria)

Author keywords

DFT; FAU zeolite Y; NO adsorption; PM6; Transition metal cation exchanged SAPO 34

Indexed keywords

EID: 69949188076     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.01.029     Document Type: Article

References (65)

1. Newsam J.M. In: Cheetham A.K., and Day P. (Eds). Solid State Chemistry: Compounds vol. 2 (1992), Oxford University Press 234
2. Davis M.E. Ind. Eng. Chem. Res. 30 (1991) 1675
3. Pastore H.O., Coluccia S., and Marchese L. Annu. Rev. Mater. Res. 35 (2005) 351
4. Hölderich W., Hesse M., and Näumann F. Angew. Chemie Int. Ed. Engl. 27 (1988) 226
5. Kuroda Y., and Iwamoto M. Top. Catal. 28 (2004) 111
6. Li Y., and Hall W.K. J. Phys. Chem. 94 (1990) 6145
7. Beutel T., Sárkány J., Lei G.-D., Yan J., and Sachtler W.M.H. J. Phys. Chem. 100 (1996) 845
8. Trout B.L., Chakraborty A.K., and Bell A.T. J. Phys. Chem. 100 (1996) 17582
9. Rice M.J., Chakraborty A.K., and Bell A.T. J. Phys. Chem. B 104 (2000) 9987
10. Davidová M., Nachtigallová D., Nachtigall P., and Sauer J. J. Phys. Chem. B 108 (2004) 13674
11. Jardillier N., Villagomez E.A., Delahay G., Coq B., and Berthomieu D. J. Phys. Chem. B 110 (2006) 16413
12. Heyden A., Hansen N., Bell A.T., and Keil F.J. J. Phys. Chem. B 110 (2006) 17096
13. Torres F.J., Vitillo J.G., Civalleri B., Ricchiardi G., and Zecchina A. J. Phys. Chem. C 111 (2007) 2505
14. Mikosch H., Uzunova E.L., and Nikolov G. J. Phys. Chem. B 109 (2005) 11119
15. Uzunova E.L., and Mikosch H. J. Phys. Chem. B 108 (2004) 6981
16. Bürgi H.-B., Bürgi H., Calzaferri G., and Tornroos K. Inorg. Chem. 32 (1993) 4914
17. Montero M., Voigt A., Teichert M., Uson I., and Roesky H. Angew. Chem. Int. Ed. 34 (1995) 2504
18. Smith L.J., Cheetham A.K., Morris R.E., Marchese L., Thomas J.M., and Wright P.A. Science 271 (1996) 799
19. Smith L.J., Cheetham A.K., Marchese L., Thomas J.M., Wright P.A., Chen J., and Gianotti E. Catal. Lett. 41 (1996) 13
20. Smith J.V. J. Chem. Soc. (1964) 3759
21. Smith L., Eckert H., and Cheetham A.K. Chem. Mater. 13 (2001) 385
22. Smith L., Eckert H., and Cheetham A.K. J. Am. Chem. Soc. 122 (2000) 1700
23. Dapprich S., Komáromi I., Byun K.S., Morokuma K., and Frisch M.J. J. Mol. Struct. (Theochem) 462 (1999) 1
24. Svensson M., Humbel S., and Morokuma K. J. Chem. Phys. 105 (1996) 3654
25. Solans-Monfort X., Sodupe M., Branchadell V., Sauer J., Orlando R., and Ugliengo P. J. Phys. Chem. B 109 (2005) 3539
26. Brändle M., Sauer J., Dovesi R., and Harrison N.M. J. Chem. Phys. 109 (1998) 10380
27. Pidko E.A., Mignon P., Geerlings P., Schoonheydt R.A., and van Santen R.A. J. Phys. Chem. C 112 (2008) 5510
28. Hill J.-R., Freeman C.M., and Delley B. J. Phys. Chem. A 103 (1999) 3772
29. Cruz W.V., Leung P.C.W., and Seff K. Inorg. Chem. 18 (1979) 1692
30. Feuerstein M., and Lobo R.F. Chem. Mater. 10 (1998) 2197
31. Yeom Y., Jang S.B., Kim Y., Song S.H., and Seff K. J. Phys. Chem. B 101 (1997) 6914
32. Anderson A.A., Shepelev Y.F., and Smolin Y.I. Zeolites 10 (1990) 32
33. Smolin Yu.I., Shepelev Yu.F., and Anderson A.A. Acta Crystallogr. Sect. B 45 (1989) 124
34. Larin A.V., Vercauteren D.P., Lamberti C., Bordiga S., and Zecchina A. Phys. Chem. Chem. Phys. 4 (2002) 2424
35. Lee Y.M., Kim Y., and Seff K. J. Phys. Chem. B 109 (2005) 4900
36. Tejerina B., and Gordon M.S. J. Phys. Chem. B 106 (2002) 11764
37. Wang X., Hanson J.C., Szanyi J., and Rodriguez J.A. J. Phys. Chem. B 108 (2004) 16613
38. Hafner J., Benco L., and Bucko T. Top. Catal. 37 (2006) 41
39. Zhu L., and Seff K. J. Phys. Chem. B 103 (1999) 9512
40. Vitale G., Mellot C.F., Bull L.M., and Cheetham A.K. J. Phys. Chem. B 101 (1997) 4559
41. Gaussian 03, Revision D.01, M.J. Frisch et al., Gaussian, Inc., Wallingford CT, 2004.
42. Becke A.D. J. Chem. Phys. 98 (1993) 5648
43. Lee C., Yang W., and Parr R.G. Phys. Rev. B37 (1988) 785
44. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
45. MOPAC2007, James J.P. Stewart, Stewart Computational Chemistry, Version 8.211W web: http://OpenMOPAC.net.
46. Stewart J.J.P. J. Mol. Model. 13 (2007) 173-1213
47. Calligaris M., Nardin G., Randaccio L., and Chiaramonti P.C. Acta Cryst. B38 (1982) 602
48. Hutta P.J., and Lunsford J.H. J. Chem. Phys. 66 (1977) 4716
49. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
50. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
51. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
52. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
53. Clark T. A Handbook of Computational Chemistry (1985), Wiley
54. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
55. Jeanvoine Y., Ángyán J., Kresse G., and Hafner J. J. Phys. Chem. B 102 (1998) 5573
56. Corà F., and Catlow C.R.A. J. Phys. Chem. B 105 (2001) 10278
57. Uzunova E.L., Göltl F., Kresse G., and Hafner J. J. Phys. Chem. C 113 (2009) 10.1021/jp809927k
58. Uzunova E.L., Mikosch H., and Hafner J. J. Phys. Chem. C 112 (2008) 2632
59. Verberckmoes A., Weckhuysen B.M., Pelgrims J., and Schoonheydt R.A. J. Phys. Chem. 99 (1995) 15222
60. Calzaferri G., and Hoffmann R. J. Chem. Soc., Dalton Trans. (1991) 917
61. Baerlocher Chr., Meier W.M., and Olson D.H. Atlas of Zeolite Framework Types. fifth revised ed. (2001), IZA, Elsevier, Amsterdam
62. Hriljac J.A., Eddy M.M., Cheetham A.K., Donohue J.A., and Ray G.J. J. Solid State Chem. 106 (1993) 66
63. Pluth J., and Smith J. Mater. Res. Bull. 7 (1972) 1311
64. Akolekar D.B., and Bhargava S.K. Appl. Catal. A: General 207 (2001) 355
65. Valyon J., and Keith Hall W. J. Phys. Chem. 97 (1993) 7054