Quantitative investigation of MgO Brønsted Basicity: DFT, IR, and calorimetry study of methanol adsorption

Journal of Physical Chemistry C

Volumn 114, Issue 7, 2010, Pages 3008-3016

  Petitjean, Hugo ^a,b   Tarasov, Konstantin ^a,b   Delbecq, Françoise ^c   Sautet, Philippe ^c   Krafft, Jean Marc ^a,b   Bazin, Philippe ^d   Paganini, Maria Cristina ^e   Giamello, Elio ^e   Che, Michel ^a,b,f   Lauron Pernot, Hélène ^a,b   Costentin, Guylène ^a,b  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c UNIVERSITÉ DE LYON   (France)

^d CNRS   (France)

^e UNIVERSITY OF TURIN   (Italy)

^f INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; COORDINATION NUMBER; H-BONDS; LOW COORDINATION; METHANOL ADSORPTION; METHOXY GROUP; MGO POWDERS; MICRO-CALORIMETRY; PERIODIC DFT; QUANTITATIVE INVESTIGATION; SURFACE TOPOLOGY; VIBRATIONAL FREQUENCIES;

CALORIMETERS; DEFECTS; DISSOCIATION; METHANOL; PROBABILITY DENSITY FUNCTION;

ADSORPTION;

EID: 77649147177     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp909354p     Document Type: Article

References (41)

1. Brønsted, J. N. Recl. Trav. Chim. Pays-Bas 1923, 42, 718.
2. Aramendia, M. A.; Borau, V.; Jimenez, C.; Marinas, A.; Mrinas, J. M.; Urbano, F. J. J. Catal. 2002, 211, 556.
3. Uvarova, E. B.; Kustov, L. M.; Kazanski, V. B. Stud. Surf. Sci. Catal. 1995, 94, 254.
4. Thomasson, P.; Tyagi, O.; Knozinger, H. Appl. Catal., A 1999, 181, 181.
5. Ivanov, A. V.; Koklin, A. E.; Uvarova, E. B.; Kustov, L. M. Phys. Chem. Chem. Phys. 2003, 5, 4718.
6. Bailly, M.-L.; Costentin, G.; Krafft, J. M.; Che, M. Catal. Lett. 2004, 92, 101.
7. Mordenti, D.; Grotz, P.; Knozinger, H. Catal. Today 2001, 70, 83.
8. Lavalley, J.-C.; Lamotte, J.; Travert, A.; Csyniewska, J.; Ziolek, M. J. Chem. Soc., Faraday Trans. 1998, 94, 331.
9. Montagne, X.; Lynch, J.; Freund, E.; Lamotte, J.; Lavalley, J.-C. J. Chem. Soc., Faraday Trans. 1 1987, 83, 1417.
10. Bensitel, M.; Saur, O.; Lavalley, J.-C. Mater. Chem. Phys. 1991, 28, 309.
11. Di Valentin, C.; Vitto, A. D.; Pacchioni, G.; Abbet, S.; Worz, A. S.; Judai, K.; Heiz, U. J. Phys. Chem. B 2002, 106, 11961.
12. Chizallet, C.; Costentin, G.; Lauron-Pernot, H.; Maquet, J.; Che, M. Appl. Catal., A 2006, 307, 239.
13. Bailly, M. L.; Chizallet, C.; Costentin, G.; Krafft, J. M.; Lauron-Pernot, H.; Che, M. J. Catal. 2005, 235, 413.
14. Chizallet, C.; Bailly, M. L.; Costentin, G.; Lauron-Pernot, H.; Krafft, J. M.; Bazin, P.; Saussey, J.; Che, M. Catal. Today 2006, 116, 196.
15. Peng, X. D.; Barteau, M. A. Langmuir 1991, 7, 1426.
16. Natal-Santiago, M. A.; Dumesic, J. A. J. Catal. 1998, 175, 252.
17. Ruppert, A. M.; Meeldijk, J. D.; Kuipers, B. W. M.; Erne, B. H.; Weckhuysen, B. M. Chem.-Eur. J. 2008, 14, 2016.
18. Zhang, W.; Wang, H.; Wei, W.; Sun, Y. J. Mol. Catal. A 2005, 231, 83.
19. Chizallet, C.; Bailly, M. L.; Costentin, G.; Lauron-Pernot, H.; Krafft, J. M.; Bazin, P.; Saussey, J.; Che, M. Catal. Today 2006, 116, 196.
20. Chizallet, C.; Costentin, G.; Che, M.; Delbecq, F.; Sautet, P. J. Phys. Chem. B 2006, 110, 15878.
21. Chizallet, C.; Costentin, G.; Lauron-Pernot, H.; Krafft, J. M.; Che, M.; Delbecq, F.; Sautet, P. J. Phys. Chem. C 2008, 112, 16629.
22. Chizallet, C.; Costentin, G.; Lauron-Pernot, H.; Krafft, J. M.; Che, M.; Delbecq, F.; Sautet, P. J. Phys. Chem. C 2008, 112, 19710.
23. Chizallet, C.; Costentin, G.; Che, M.; Delbecq, F.; Sautet, P. J. Am. Chem. Soc. 2007, 129, 6442.
24. Chizallet, C.; Costentin, G.; Lauron-Pernot, H.; Che, M.; Bonhomme, C.; Maquet, J.; Delbecq, F.; Sautet, P. J. Phys. Chem. C 2007, 111, 18279.
25. Busca, G.; Rossi, P. F.; Lorenzelli, V.; Benaissa, M.; Travert, J.; Lavalley, J.-C. J. Phys. Chem. 1985, 89, 5433.
26. Rossi, P. F.; Busca, G.; Lorenzelli, V.; Lion, M.; Lavalley, J.-C. J. Catal. 1988, 109, 378.
27. Rossi, P. F.; Busca, G.; Lorenzelli, V.; Waqif, M.; Saur, O.; Lavalley, J.-C. Langmuir 1991, 7, 2677.
28. Moulin, B.; Oliviero, L.; Costentin, G.; Lauron-Pernot, H.; Bazin, P.; Maugé, F. Manuscript in preparation.
29. Perdew, J.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
30. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
31. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
32. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
33. Badri, A.; Binet, C.; Lavalley, J.-C. J. Chem. Soc., Faraday Trans. 1997, 93, 1159.
34. Schintke, S.; Messerli, S.; Pivetta, M.; Patthey, F.; Libioulle, L.; Stengel, M.; De Vita, A.; Schneider, W. D. Phys. Rev. Lett. 2001, 87, 276801.
35. Fubini, B. Thermochim. Acta 1988, 135, 19.
36. Stull, D. R.; Westrum, E. F.; Sinke, G. C. The chemical thermodynamics of organic compounds, 1st ed.; John Wiley and Sons: New York, 1969.
37. Daturi, M.; Binet, C.; Lavalley, J.-C.; Galtayries, A.; Sporken, R. Phys. Chem. Chem. Phys. 1999, 1, 5717.
38. Frisch, M. J.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
39. Branda, M. M.; Peralta, J. E.; Castellani, N. J.; Contreras, R. H. Surf. Sci. 2002, 504, 234.
40. Angenault, J. Symétrie et Structure, Cristallochimie Du Solide; Vuibert: Paris, 2001.
41. Liang, S. H.; Gay, I. D. Langmuir 1985, 1, 593.