Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry

Catalysis Today

Volumn 85, Issue 2-4, 2003, Pages 153-165

  Branda, M M ^a   Belelli, P G ^a   Ferullo, R M ^a   Castellani, N J ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

Catalysis; Charge transfers; DFT; Magnesium oxide; Methanol; NBO; Physical adsorption

Indexed keywords

ADSORPTION; CARRIER CONCENTRATION; CATALYSIS; COORDINATION REACTIONS; DISSOCIATION; INFRARED SPECTROSCOPY; METHANOL; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

DENSITY FUNCTIONAL THEORY (DFT);

MAGNESIUM COMPOUNDS;

EID: 0141988370     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0920-5861(03)00383-3     Document Type: Article

References (44)

1. Zhidomirov G.M., Kazansky V.B. Adv. Catal. 34:1986;131.
2. K. Tanabe, M. Misono, Y. Ono, H. Hattori, New solid acids and bases: their catalytic properties, in: B. Delmom, J.T. Yates (Eds.), Studies in Surface Science and Catalysis, vol. 51, Kodansha/Elsevier, Tokyo/Amsterdam, 1989.
3. Ito T., Kuramoto M., Yoshioka M., Tokuda T. J. Phys. Chem. 87:1983;4411 Ito T., Tashiro T., Kawasaki M., Watanabe T., Toi K., Kobayashi H. J. Phys. Chem. 95:1991;4476.
4. Ito T., Kuramoto M., Yoshioka M., Tokuda T. J. Phys. Chem. 87:1983;4411 Ito T., Tashiro T., Kawasaki M., Watanabe T., Toi K., Kobayashi H. J. Phys. Chem. 95:1991;4476.
5. Markovits A., Ahdjoudj J., Minot C. Mol. Eng. 7:1997;245.
6. Soave R., Pacchioni G. Chem. Phys. Lett. 320:2000;345.
7. Nakajima Y., Doren D.J. J. Chem. Phys. 105:1996;7753.
8. Branda M.M., Peralta J.E., Castellani N.J., Contreras R.H. Surf. Sci. 504:2002;235.
9. Branda M.M., Ferullo R.M., Belelli P.G., Castellani N.J. Surf. Sci. 527(1-3):2003;89.
10. Di Valentin C., Del Vitto A., Pacchioni G., Abbet S., Wörz A.S., Judai K., Heiz U. J. Phys. Chem. B. 106(46):2002;11961.
11. Anchell J.L., Morokuma K. J. Chem. Phys. 99:1993;6004.
12. Ferrari A.M., Huber S., Knözinger H., Neyman K.M., Rösch N. J. Phys. Chem. B. 102:1998;4548 Todnem K., Børve K.J., Nygren M. Surf. Sci. 421:1999;296.
13. Ferrari A.M., Huber S., Knözinger H., Neyman K.M., Rösch N. J. Phys. Chem. B. 102:1998;4548 Todnem K., Børve K.J., Nygren M. Surf. Sci. 421:1999;296.
14. Anchell J.L., Hess A.C. J. Phys. Chem. 100:1996;18317 Almeida A.L., Martins J.B.L., Taft C.A., Longo E., Lester W.A. Jr. Int. J. Quant. Chem. 71:1999;153 Ahlswede B., Homann T., Jug K. Surf. Sci. 445:2000;49.
15. Anchell J.L., Hess A.C. J. Phys. Chem. 100:1996;18317 Almeida A.L., Martins J.B.L., Taft C.A., Longo E., Lester W.A. Jr. Int. J. Quant. Chem. 71:1999;153 Ahlswede B., Homann T., Jug K. Surf. Sci. 445:2000;49.
16. Anchell J.L., Hess A.C. J. Phys. Chem. 100:1996;18317 Almeida A.L., Martins J.B.L., Taft C.A., Longo E., Lester W.A. Jr. Int. J. Quant. Chem. 71:1999;153 Ahlswede B., Homann T., Jug K. Surf. Sci. 445:2000;49.
17. Rodriguez J.A., Jirsak T., Sambasivan S., Fischer D., Maiti A. J. Chem. Phys. 112(22):2000;9929.
18. Rodriguez J.A., Jirsak T., Chaturvedi S. J. Chem. Phys. 111(17): 1999;8077 Rodriguez J.A., Maiti A. J. Phys. Chem. B. 104:2000;3630.
19. Rodriguez J.A., Jirsak T., Chaturvedi S. J. Chem. Phys. 111(17): 1999;8077 Rodriguez J.A., Maiti A. J. Phys. Chem. B. 104:2000;3630.
20. Minot C., Van Hove M.A., Biberian J.-P. Surf. Sci. 346:1996;283 Mejías J.A., Márquez A.M., Fernández Sanz J., Fernández García M., Ricart J.M., Sousa C., Illas F. Surf. Sci. 327:1995;59 Snyder J.A., Alfonso D.R., Jaffe J.E., Lin Z., Hess A.C., Gutowski M. J. Phys. Chem. B. 104:2000;4717.
21. Minot C., Van Hove M.A., Biberian J.-P. Surf. Sci. 346:1996;283 Mejías J.A., Márquez A.M., Fernández Sanz J., Fernández García M., Ricart J.M., Sousa C., Illas F. Surf. Sci. 327:1995;59 Snyder J.A., Alfonso D.R., Jaffe J.E., Lin Z., Hess A.C., Gutowski M. J. Phys. Chem. B. 104:2000;4717.
22. Minot C., Van Hove M.A., Biberian J.-P. Surf. Sci. 346:1996;283 Mejías J.A., Márquez A.M., Fernández Sanz J., Fernández García M., Ricart J.M., Sousa C., Illas F. Surf. Sci. 327:1995;59 Snyder J.A., Alfonso D.R., Jaffe J.E., Lin Z., Hess A.C., Gutowski M. J. Phys. Chem. B. 104:2000;4717.
23. Pacchioni G., Ricart J.M., Illas F. J. Am. Chem. Soc. 116:1994;10152.
24. Ferrari A.M., Pacchioni G. J. Chem. Phys. 107(6):1997;2066.
25. Peng X.D., Barteau M.A. Langmuir. 7:1991;1426.
26. Günster J., Liu G., Stultz J., Krischok S., Goodman D.W. J. Phys. Chem. B. 104:2000;5738.
27. Tench A.J., Giles D., Kibblewhite J.F.J. Trans. Faraday Soc. 67:1971;854.
28. Shimizu K., Kawabata H., Maeshima H., Satsuma A., Hattori T. J. Phys. Chem. B. 104:2000;2885.
29. Solymosi F., Bánsági T. J. Catal. 156:1995;75.
30. Kondarides D., Chafik T., Verykios X. J. Catal. 193:2000;303.
31. Dümpelman R., Cant N.W., Trimm D.L. J. Catal. 162:1996;96.
32. A.F. Wells, Structural Inorganic Chemistry, 5th ed., Clarendon Press, Oxford, 1984, p. 1004.
33. Duriez C., Chapon C., Henry C.R., Rickard J.M. Surf. Sci. 230:1990;123.
34. Becke A.D. Phys. Rev. A. 38:1988;3098.
35. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
36. Reed A.E., Curtiss L.A., Weinhold F. Chem. Rev. 88:1988;899.
37. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO, Version 3.1.
38. Mülliken R.S. J. Chem. Phys. 23:1955;1833.
39. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian'98, Revision D.4, Gaussian, Inc., Pittsburgh, PA, 1998.
40. N.R. Kestner, J.E. Combariza, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 13, Wiley/VCH, New York, 1999.
41. Lopez N., Illas F., Pacchioni G. J. Am. Chem. Soc. 121:1999;813.
42. Bates S.P., Gillan M.J., Kresse G. J. Phys. Chem. B. 102:1998;2017.
43. Stuart A.V., Sutherland G.B.B.M. J. Chem. Phys. 24:1956;559 Zeiss H., Tsutsui M. J. Am. Chem. Soc. 75:1953;897.
44. Stuart A.V., Sutherland G.B.B.M. J. Chem. Phys. 24:1956;559 Zeiss H., Tsutsui M. J. Am. Chem. Soc. 75:1953;897. [blank-line]