Precise identification of the infrared bands of the polycarbonyl complexes on Ni-MOR zeolite by 12C 16O- 13C 18O coadsorption and computational modeling

Journal of Physical Chemistry C

Volumn 116, Issue 43, 2012, Pages 22823-22831

  Aleksandrov, Hristiyan A ^a   Zdravkova, Videlina R ^b   Mihaylov, Mihail Y ^b   Petkov, Petko St ^a   Vayssilov, Georgi N ^a   Hadjiivanov, Konstantin I ^b  

^a UNIVERSITY OF SOFIA   (Bulgaria)

^b INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

CO-ADSORPTION; COMPUTATIONAL MODELING; DENSITY-FUNCTIONAL METHODS; EXCHANGE-CORRELATION FUNCTIONALS; GRADIENT-CORRECTED; INFRARED BANDS; IR BANDS; IR SPECTRUM; ISOLATED CLUSTER; ISOTOPIC MIXTURES; PERIODIC DENSITY; PROBE MOLECULES; TRICARBONYL COMPLEXES; VIBRATIONAL BANDS; ZEOLITE MATERIALS;

ADSORPTION; ISOTOPES;

DENSITY FUNCTIONAL THEORY;

EID: 84868108295     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304972u     Document Type: Article

References (48)

1. Hadjiivanov, K.; Knözinger, H. Surf. Sci. 2009, 603, 1629-1636
2. Aleksandrov, H. A.; Petkov, P. St.; Vayssilov, G. N. Energy Environ. Sci. 2011, 4, 1879-1885
3. Hadjiivanov, K. Ordered Porous Solids; Valchev, V.; Mintova, S.; Tsapatsis, M., Eds.; Elsevier: Amsterdam, The Netherlands, 2009; p 263.
4. Aleksandrov, H. A.; Petkov, P. St.; Vayssilov, G. N. Curr. Phys. Chem. 2012, 2, 189-203
5. Mineva, T.; Russo, N.; Freund, H. J. J. Phys. Chem. A 2001, 105, 10723-10730
6. Hadjiivanov, K. I.; Vayssilov, G. N. Adv. Catal. 2002, 47, 307-511
7. Wang, X.; Wovchko, E. A. J. Phys. Chem. B 2005, 109, 16363-16371
8. McIntosh, D.; Ozin, G. A. Inorg. Chem. 1977, 16, 51-59
9. Mihaylov, M.; Lagunov, O.; Ivanova, E.; Hadjiivanov, K. Top. Catal. 2011, 54, 308-317
10. Mihaylov, M.; Lagunov, O.; Ivanova, E.; Hadjiivanov, K. J. Phys. Chem. C 2011, 115, 13860-13867
11. Chakarova, K.; Petrova, G.; Dimitrov, M.; Dimitrov, L.; Vayssilov, G.; Tsoncheva, T.; Hadjiivanov, K. Appl. Catal., B 2011, 106, 186-194
12. Mihaylov, M.; Ivanova, E.; Chakarova, K.; Novachka, P.; Hadjiivanov, K. Appl. Catal., A 2011, 391, 3-10
13. Hadjiivanov, K.; Knözinger, H.; Mihaylov, M. J. Phys. Chem. B 2002, 106, 2618-2624
14. Serykh, A. I.; Amiridis, M. D. J. Phys. Chem. C 2007, 111, 17020-17024
15. Pietrzyk, P.; Podolska, K.; Sojka, Z. J. Phys. Chem. C 2011, 115, 13008-13015
16. Kinga, G.-M.; Glanowska, A.; Datka, J. Microporous Mesoporous Mater. 2012, 158, 162-169
17. Penkova, A.; Dzwigaj, S.; Kefirov, R.; Hadjiivanov, K.; Che, M. J. Phys. Chem. C 2007, 111, 8623-8631
18. Mosqueda-Jiménez, B. I.; Jentys, A.; Seshan, K.; Lercher, J. A. J. Catal. 2003, 218, 375-385
19. Lallemand, M.; Finiels, A.; Fajula, F.; Hulea, V. J. Phys. Chem. C 2009, 113, 20360-20364
20. Göltl, F.; Hafner, J. J. Chem. Phys. 2012, 136, 064503
21. Petkov, P. St.; Vayssilov, G. N.; Liu, J.; Shekhah, O.; Wang, Y.; Wöll, C.; Heine, T. ChemPhysChem 2012, 13, 2025-2029
22. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249
23. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
24. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
25. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895
26. Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245-8257
27. Jeanvoine, Y.; Angyan, J.; Kresse, G.; Hafner, J. J. Phys. Chem. B 1998, 102, 5573-5580
28. Benco, L.; Bucko, T.; Hafner, J.; Toulhoat, H. J. Phys. Chem. B 2005, 109, 22491-22501
29. Becke, A. D. Phys. Rev. 1988, A38, 3098-3100
30. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377
31. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
33. Nachtigall, P. Stud. Surf. Sci. Catal. 2005, 157, 243-262
34. Bludsky, O.; Silhan, M.; Nachtigall, P. J. Phys. Chem. B 2005, 109, 9631-9638
35. Vayssilov, G. N.; Aleksandrov, H. A.; Petrova, G. P.; Petkov, P. St. Ordered Porous Solids; Valchev, V.; Mintova, S.; Tsapatsis, M., Eds.; Elsevier: Amsterdam, The Netherlands, 2009; pp 211-238.
36. Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170-1179
37. Matsubara, T.; Sieber, S.; Morokuma, K. Int. J. Quantum Chem. 1996, 60, 1101-1109
38. Svensson, M.; Humbel, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 3654-3661
39. Zecchina, A.; Otero Arean, C. Chem. Soc. Rev. 1996, 25, 187-197
40. Wakabayashi, F.; Kondo, J.; Wada, A.; Domen, K.; Hirose, C. J. Phys. Chem. 1993, 97, 10761-10768
41. Nesterenko, N. S.; Thibault-Starzyk, F.; Montouillout, V.; Yuschenko, V. V.; Fernandez, C.; Gilson, J.-P.; Fajula, F.; Ivanova, I. I. Microporous Mesoporous Mater. 2004, 71, 157-166
42. Salla, I.; Montanari, T.; Salagre, P.; Cesteros, Y.; Busca, G. J. Phys. Chem. B 2005, 109, 915-922
43. Mihaylov, M.; Chakarova, K.; Hadjiivanov, K.; Marie, O.; Daturi, M. Langmuir 2005, 21, 11821-11828
44. Mihaylov, M.; Hadjiivanov, K.; Knözinger, H. Catal. Lett. 2001, 76, 59-63
45. Kefirov, R.; Mihaylov, M.; Che, M.; Hadjiivanov, K. Advanced Micro- and Mesoporous Materials; Hadjiivanov, K.; Valtchev, V.; Mintova, S.; Vayssilov, G.; Eds.; Heron Press: Sofia, Bulgaria, 2008; pp 304-312.
46. Lagunov, O.; Chakarova, K.; Hadjiivanov, K. Phys. Chem. Chem. Phys. 2012, 14, 2178-2182
47. Braterman, P. S. Metal Carbonyl Spectra; Academic Press: London, 1975.
48. Guesmi, H.; Massiani, P. Catal. Today 2011, 177, 25-30