Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages 64501-

  Göltl, Florian ^a   Hafner, Jürgen ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED CO; ADSORPTION ENERGIES; BLUE SHIFT; CATION SITES; CO AND NO; DENSITY-FUNCTIONAL STUDY; EIGENSTATES; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GRADIENT-CORRECTED; HIGH SPIN STATE; HOMO-LUMO GAPS; HYBRID FUNCTIONALS; LINEAR CORRELATION; PHYSICOCHEMICAL PROPERTY; POSITIVELY CHARGED; RED SHIFT; SEMILOCAL FUNCTIONALS; SIX-MEMBERED RINGS; STRETCHING MODES; STRUCTURE AND PROPERTIES;

ADSORPTION; BINDING ENERGY; CHEMICAL PROPERTIES; ELECTRONIC PROPERTIES; EXPERIMENTS; POSITIVE IONS; SILICATE MINERALS; ZEOLITES;

HYBRID MATERIALS;

EID: 85024792650     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3676410     Document Type: Article

References (64)

1. F. Göltl and J. Hafner, J. Chem. Phys. 136, 064501 (2012);10.1063/1.3676408
2. F. Göltl and J. Hafner, J. Chem. Phys. 136, 064502 (2012).10.1063/1.3676409
3. J. P. Perdew, K. Burke, and M. Ernzerhof, J. Chem. Phys. 105, 9982 (1996).10.1063/1.472933
4. J. Heyd, G. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).10.1063/1.1564060
5. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. Scuseria, J. Chem. Phys. 125, 224106 (2006).10.1063/1.2404663
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).10.1103/PhysRevLett.77.3865
7. Y. Wang and J. P. Perdew, Phys. Rev. B 43, 8911 (1991).10.1103/PhysRevB.43.8911
8. K. Hadjiivanov and G. Vayssilov, Adv. Catal. 47, 307 (2002).10.1016/S0360-0564(02)47008-3
9. E. Garrone and C. Otero-Arean, Chem. Soc. Rev. 34, 846 (2005).10.1039/b407049f
10. K. Hadjiivanov, Catal. Rev. - Sci. Eng. 42, 71 (2000).10.1081/CR-100100260
11. R. Kefirov, A. Penkova, K. Hadjiivanov, S. Dzwigaj, and M. Che, Microporous Mesoporous Mater. 116, 180 (2008).10.1016/j.micromeso.2008.03.032
12. Y. Kuroda, Y. Yoshikawa, R. Kumashiro, and M. Nagao, J. Phys. Chem. B 101, 6497 (1997).10.1021/jp9710796
13. Y. Fu, Y, Tian, and P. Lin, J. Catal. 132, 85 (1991).10.1016/0021-9517(91)90249-4
14. K. Hadjiivanov and H. Knözinger, Phys. Chem. Chem. Phys. 3, 1132 (2001).10.1039/b009649k
15. G. Turnes Palomino, S. Bordiga, A. Zecchina, G. L. Marra, and C. Lamberti, J. Phys. Chem. B 104, 8641 (2000).10.1021/jp000584r
16. V. Yu. Borovkov, M. Jiang, and Y. Fu, J. Phys. Chem B 103, 5010 (1999).10.1021/jp984727+
17. E. Broclawik, J. Datka, B. Gil, W. Piskorz, and P. Kozyra, Top. Catal. 11–12, 335 (2000).10.1023/A:1027235511555
18. R. Bulánek, Phys. Chem. Chem. Phys. 6, 4208 (2004).10.1039/B402177K
19. N. Jardillier, E. Ayala Villagomez, G. Delahay, B. Coq, and D. Berthomieu, J. Phys. Chem. B 110, 16413 (2006).10.1021/jp063190u
20. K. Góra-Marek, B. Gil, and J. Datka, Appl. Catal., A 353, 117 (2009).10.1016/j.apcata.2008.10.034
21. L. Gutierrez, E. Miró, and S. Irusta, Microporous Mesoporous Mater. 114, 281 (2008).10.1016/j.micromeso.2008.01.014
22. O. Bludsky, M. Silhan, D. Nachtigallova, and P. Nachtigall, J. Phys. Chem. A 107, 10381 (2003).10.1021/jp036504b
23. O. Bludsky, M. Silhan, P. Nachtigall, T. Bucko, L. Benco, and J. Hafner, J. Phys. Chem. B 109, 9631 (2005).10.1021/jp0506538
24. D. Nachtigallová, O. Bludsky, C. Otero Areán, R. Bulánek, and P. Nachtigall, Phys. Chem. Chem. Phys. 8, 4849 (2006).10.1039/B612238H
25. P. Rejmak, M. Sierka, and J. Sauer, Phys. Chem. Chem. Phys. 9, 5446 (2007).10.1039/b710051e
26. A. Stroppa, K. Termentzidis, J. Paier, G. Kresse, and J. Hafner, Phys. Rev. B 76, 195440 (2007).10.1103/PhysRevB.76.195440
27. K. Hadjiivanov and L. Dimitrov, Microporous Mesoporous Mater. 27, 49 (1999).10.1016/S1387-1811(98)00229-7
28. K. Hadjiivanov, E. Ivanova, M. Daturi, J. Saussey, and J.-C. Lavalley, Chem. Phys. Lett. 370, 712 (2003).10.1016/S0009-2614(03)00173-8
29. Z. Sobalík, J. Dědeček, D. Kaucký, B. Wichterlová, L. Drozdová, and R. Prins, J. Catal. 194, 330 (2000).10.1006/jcat.2000.2926
30. L. B. Gutierrez, E. E. Mir, and M. A. Ulla, Appl. Catal. A 321, 7 (2007).10.1016/j.apcata.2006.12.022
31. A. Pulido and P. Nachtigall, Phys. Chem. Chem. Phys. 11, 1447 (2009).10.1039/b818116k
32. I. Georgieva, L. Benco, D. Tunega, N. Trendafilova, H. Lischka, and J. Hafner, J. Chem. Phys. 131, 054101 (2009).10.1063/1.3182850
33. E. L. Uzunova, F. Göltl, G. Kresse, and J. Hafner, J. Phys. Chem. C 113, 5247 (2009).10.1021/jp809927k
34. G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).10.1103/PhysRevB.48.13115
35. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).10.1016/0927-0256(96)00008-0
36. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett. 32, 729 (1995).10.1209/0295-5075/32/9/005
37. P. Ugliengo, ANHARM – A program to solve numerically the mononuclear Schrödinger equation.
38. I. N. Senchenya, E. Garrone, and P. Ugliengo, J. Mol. Struct.: THEOCHEM 368, 93 (1996).10.1016/S0166-1280(96)90543-6
39. M. Zhou and L. Andrews, J. Phys. Chem. A 104, 2618 (2000);10.1021/jp993516h
40. M. Zhou and L. Andrews, J. Phys. Chem. A 104, 3915 (2000).10.1021/jp993340j
41. M. Zhou and L. Andrews, J. Chem. Phys. 111, 4548 (1999).10.1063/1.479216
42. J. P. Perdew, Phys. Rev. 33, 8822 (1986);10.1103/PhysRevB.33.8822
43. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).10.1063/1.464913
44. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).10.1103/PhysRevB.37.785
45. A. W. Mantz, J. K.G. Watson, K. N. Rao, D. L. Albrotton, A. L. Schmeltekope, and R. N. Zare, J. Mol. Spectrosc. 39, 180 (1971).10.1016/0022-2852(71)90292-X
46. Handbook of Chemistry and Physics, 85th ed. (CRC, Boca Raton, FL, 2005).
47. K. Nakamoto, Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed. (Wiley, New York, 1986).
48. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1997).10.1103/PhysRevLett.80.890
49. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (New York, Hemisphere, 1984).
50. F. Meyer, Y. M. Chen, and P. B. Armentrout, J. Am. Chem. Soc. 177, 4071 (1995).10.1021/ja00119a023
51. M. Zhou and L. Andrews, J. Phys. Chem. A 103, 7773 (1999).10.1021/jp991400f
52. J. Pilme, B. Silvi, and M. E. Alikhani, J. Phys. Chem. A 107, 4506 (2003).10.1021/jp027203p
53. L. Krim, X. Wang, L. Mauceron, and L. Andrews, J. Phys. Chem. A 109, 10264 (2005).10.1021/jp053778l
54. K. Koszinowski, D. Schröder, H. Schwarz, M. C. Holthausen, J. Sauer, H. Koizumi, and P. B. Armentrout, Inorg. Chem. 41, 5882 (2002).10.1021/ic020315a
55. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988).10.1021/cr00088a005
56. M. Davidová, D. Nachtigallová, and P. Nachtigall, J. Phys. Chem. B 108, 13674 (2004).10.1021/jp0478007
57. Z. Sojka and S. Witkowski, Top. Catal. 18, 279 (2002).10.1023/A:1013803108764
58. R. F. Bader, Atoms in Molecules: A Quantum Theory, International Series of Monographs on Chemistry, Vol. 22 (Clarendon, Oxford, 1990).
59. W. Tang, E. Sanville, and G. Henkelman, J. Phys.: Condens. Matter 21, 084204 (2009).10.1088/0953-8984/21/8/084204
60. A. Gervasini, C. Picciau, and A. Aroux, Microporous Mesoporous Mater. 35–36, 457 (2000).10.1016/S1387-1811(99)00242-5
61. D. B. Akolekar, S. K. Bhargava, and K. J. Foger, J. Chem. Soc., Faraday Trans. 94, 155 (1998);10.1039/a706422e
62. D. B. Akolekar and S. K. Bhargava, Appl. Catal. A 207, 355 (2001).
63. A. Frache, B. Calella, M. Cadoni, R. Pirone, P. Ciambelli, H. O. Pastore, and H. Marchese, Catal. Today 75, 359 (2002).10.1016/S0920-5861(02)00065-2
64. C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys. 11, 10757 (2009).10.1039/b907148b