Conservation of bond order during hydrogenolysis and dehydrogenation reactions

Surface Science

Volumn 417, Issue 2-3, 1998, Pages 238-246

  Blowers, Paul ^a   Masel, Rich ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Alcohols; Hydrogen; Models of surface chemical reactions; Semi empirical models and model calculations

Indexed keywords

ALCOHOLS; CHEMICAL REACTIONS; DEHYDROGENATION; HYDROGEN; MATHEMATICAL MODELS; PHASE TRANSITIONS; SURFACE PHENOMENA;

AB INITIO QUANTUM CHEMICAL METHOD; ATOM TRANSFER REACTIONS; GAS PHASE REACTIONS; HYDROGENOLYSIS;

CHEMICAL BONDS;

EID: 0032205993     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(98)00639-6     Document Type: Article

References (34)

1. J.L. Whitten, Chem. Phys. 177 (1993) 387.
2. H. Yang, J. Whitten, J. Chem. Phys. 89 (1989) 5329.
3. H. Yang, J. Whitten, J. Chem. Phys. 91 (1989) 126.
4. H. Yang, J. Whitten, J. Chem. Phys. 96 (1992) 5529.
5. H. Yang, J. Whitten, J. Chem. Phys. 98 (1993) 5039.
6. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
7. P. Nachtigall, K.D. Johnson, J. Chem. Phys. 102 (1995) 8249.
8. P. Nachtigall, K.D. Jordan, A. Smith, H. Jonsson, J. Chem. Phys. 109 (1996) 148.
9. S.V. Pai, C.F. Chablowski, B.M. Rice, J. Phys. Chem. 100 (1996) 15368.
10. D. Porezag, M.R. Pederson, J. Chem. Phys. 102 (1995) 9345.
11. M.T. Nguyen, S. Creve, L.G. Vanquickenborne, J. Phys. Chem. 100 (1996) 18422.
12. H. Sellers, E. Shustorovich, Surf. Sci. 346 (1996) 322.
13. E. Shustorovich, Surf. Sci. Rep. 6 (1986) 1.
14. E. Shustorovich, Surf. Sci. 279 (1992) 355.
15. E. Shustorovich, A.T. Bell, Surf. Sci. 289 (1993) 127.
16. H. Sellers, Surf. Sci. 310 (1994) 281.
17. J. Gislason, H. Sellers, Surf. Sci. 385 (1997) 77.
18. E. Shustorovich, H. Sellers, Surf. Sci. Rep. 31 (1998) 1.
19. G. Lendvay, J. Phys. Chem. 93 (1989) 4422.
20. D.K. Maity, D. Majumdar, S.P. Bhattacharyya, J. Mol. Struct. 276 (1992) 315.
21. [21 ] D. Majumdar, S.P. Bhattacharyya, D.K. Maity, Int. J. Quantum Chem. 43 (1992) 567.
22. J.R. Murdoch, J. Am. Chem. Soc. 105 (1983) 2667.
23. D.J. Wolfe, J. Mitchell, H.B. Schlegel, J. Am. Chem. Soc. 103 (1981) 7986.
24. T.H. Dunning Jr., L.B. Harding, R.A. Bair, R.A. Eades, R.L. Shephard, J. Phys. Chem. 90 (1986) 344.
25. G. Lendvay, J. Phys. Chem. 98 (1994) 6098.
26. G. Lendvay, J. Mol. Struct. 167 (1988) 331.
27. A.T. Bell, E. Shustorovich, J. Catal. 121 (1990) 1.
28. E. Shustorovich, A.T. Bell, Surf. Sci. 248 (1991) 359.
29. M.J. Frish, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, E.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Comperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, Gaussian 92/DFT, Revision G.2, Gaussian Inc., Pittsburgh, PA, 1993.
30. M.J. Frish, G.W. Trucks, Schlegel, H.B. P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, 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.J.P. Stewart, M. Head-Gordon, C. Gonzales, J.A. Pople, Gaussian 94, Revision B.3, Gaussian Inc., Pittsburgh, PA, 1995.
31. P. Blowers, L.P. Ford, R.I. Masel, J. Phys. Chem., to be published.
32. R.D. Gilliom, J. Chem. Phys. 65 (1976) 5027.
33. N. Agmon, Chem. Phys. Lett. 45 (1977) 343.
34. R.L. Brown, A.H. Laufer, J. Phys. Chem. 85 (1981) 3826.