Computational and variable-temperature infrared spectroscopic studies on carbon monoxide adsorption on zeolite Ca-A

ChemPhysChem

Volumn 10, Issue 7, 2009, Pages 1058-1065

  Pulido, Angeles ^b   Nachtigall, Petr ^b,c   Delgado, Montserrat Rodríguez ^a   Areán, Carlos Otero ^a  

^a UNIVERSITAT DE LES ILLES BALEARS   (Spain)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^c CHARLES UNIVERSITY   (Czech Republic)

Author keywords

Adsorption; Calcium; Density functional calculations; IR spectroscopy; Zeolites

Indexed keywords

ADSORPTION; BOND LENGTH; CALCIUM; CARBON MONOXIDE; DENSITY FUNCTIONAL THEORY; ENTHALPY; INFRARED SPECTROSCOPY; O RINGS; POSITIVE IONS; SPECTROSCOPIC ANALYSIS; ZEOLITES;

ADSORBED CO SPECIES; ADSORPTION ENTHALPIES; CARBON MONOXIDE ADSORPTION; EQUILIBRIUM PRESSURE; INFRARED SPECTROSCOPIC STUDIES; STRETCHING FREQUENCY; VARIABLE TEMPERATURE; VARIABLE-TEMPERATURE INFRARED SPECTROSCOPY;

CALCIUM COMPOUNDS;

EID: 66449114919     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800843     Document Type: Article

References (45)

1. R.T. Yang, Adsorbents: Fundamentals and Applications, Wiley-Inter-science, New York, 2003.
2. A. Malek, S. Farooq, AlChE J. 1998, 44, 1985.
3. a) Air Products and Chemicals, Inc., US 4077779, 1978
4. b) Rhone-Pou-lenc Chimie, US 5001098, 1991.
5. J. Yang, C.H. Lee, J. W. Chang, Ind. Eng. Chem. Res. 1997, 36, 2789.
6. S. Sircar, T. C. Golden, Sep. Sci. Technol. 2000, 35, 667.
7. A. Zecchina, C. O. Arean, Chem. Soc. Rev. 1996, 25, 187.
8. C. Otero Arean, O. V. Manoilova, M. R. Delgado, A. A. Tsyganenko, E. Gar-rone, Phys. Chem. Chem. Phys. 2001, 3, 4187.
9. K.I. Hadjiivanov, G.N. Vayssilov, Adv. Catal. 2002, 47, 307.
10. K. Hadjiivanov, E. Ivanova, H. Knozinger, Microporous Mesoporous Mater. 2003, 58, 225.
11. O. Cairon, A. Loustaunau, J. Phys. Chem. C 2008, 112, 18493.
12. T. Montanari, I. Salla, G. Busca, Microporous Mesoporous Mater. 2008, 109, 216.
13. C. Otero Arean, A. A. Tsyganenko, E.E. Platero, E. Garrone, A. Zecchina, Angew. Chem. 1998, 110, 3350
14. Angew. Chem. Int. Ed. 1998, 37, 3161.
15. A. A. Tsyganenko, E. E. Platero, C. O. Arean, E. Garrone, A. Zecchina, Catal. Lett. 1999, 61 , 187.
16. K.I. Hadjiivanov, H. Knozinger, J. Phys. Chem. B 2001, 105, 4531.
17. E. Garrone, R. Bulanek, K. Frolich, C. O. Arean, M. R. Delgado, G.T. Palomino, D. Nachtigallova, P. Nachtigall, J. Phys. Chem. B 2006, 110, 22542.
18. C. Otero Arean, M.R. Delgado, C.L. Bauca, L. Vrbka, P. Nachtigall, Phys. Chem. Chem. Phys. 2007, 9, 4657.
19. T. J. Grey, D. Nicholson, J. D. Gale, B. K. Peterson, Appl. Surf. Sci. 2002, 196,105.
20. K.R.S. Chandrakumar, S. Pal, Colloids Surf. A 2002, 205, 127.
21. J.C. White, J.B. Nicholas, A.C. Hess, J. Phys. Chem. B 1997, 101, 590.
22. D. Nachtigallová, P. Nachtigall, O. Bludsky, Phys. Chem. Chem. Phys. 2004, 6, 5580.
23. M.M.J. Treacy, J.B. Higgins, Collection of Simulated XRD Powder Patterns for Zeolites, Elsevier, Amsterdam, 2001.
24. A.A. Tsyganenko, P.Y. Storozhev, C.O. Arean, Kinet. Catal. 2004, 45, 530.
25. C. Otero Areán, O.V. Manoilova, A.A. Tsyganenko, G.T. Palomino, F. Geo-baldo, E. Garrone, Eur. J. Inorg. Chem. 2001, 1739.
26. R. L. Firor, K. Seff, J. Am. Chem. Soc. 1978, 100, 3091.
27. G. Kresse, J. Hafner, Phys. Rev. B 1993, 48, 13115.
28. G. Kresse, J. Hafner, Phys. Rev. B 1994, 49, 14251.
29. G. Kresse, J. Furthmuller, Comput. Mater. Sci. 1996, 6, 15.
30. P.E. Blochl, Phys. Rev. B 1994, 50, 17953.
31. G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758.
32. J.P. Perdew, K. Burke, M. Erzenhof, Phys. Rev. Lett. 1996, 77, 3865.
33. J.P. Perdew, K. Burke, M. Erzenhof, Phys. Rev. Lett. 1997, 78, 1396.
34. O. Bludský, M. Silhan, D. Nachtigallova, P. Nachtigall, J. Phys. Chem. A 2003, 107, 10381.
35. T. H. Dunning, J. Chem. Phys. 1989, 90, 1007.
36. J. Koput, K. A. Peterson, J. Phys. Chem. A 2002, 106, 9595.
37. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
38. S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
39. MOLPRO, version 2006.1, H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schutz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bern-hardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson.
40. Gaussian 03 (revision C.02), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsu-ji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Na-kajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Strat-mann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zak-rzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J.V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian Inc., Pittsburgh, PA, 2003.
41. E. Garrone, C. O. Arean, Chem. Soc. Rev. 2005, 34, 846.
42. C. Otero Arean, D. Nachtigallova, P. Nachtigall, E. Garrone, M.R. Delga-do, Phys. Chem. Chem. Phys. 2007, 9, 1421.
43. P. Nachtigall, M. R. Delgado, K. Frolich, R. Bulanek, G. T. Palomino, C. L. Bauca, C. O. Arean, Microporous Mesoporous Mater. 2007, 106, 162.
44. B. Bonelli, C.O. Arean, M. Armandi, M.R. Delgado, E. Garrone, Chem-Phys Chem 2008, 9, 1747.
45. V. Bolis, B. Fubini, E. Garrone, E. Giamello, C. Morterra, Structure and Reactivity of Surfaces (Eds.: C. Morterra, A. Zecchina, G. Costa), Elsevier, Amsterdam, 1989, pp. 159-166.