First principle analysis of the catalytic reaction pathways in the synthesis of vinyl acetate

Chemical Engineering Science

Volumn 51, Issue 10, 1996, Pages 1691-1699

  Neurock, Matthew ^a   Provine, William D ^b   Dixon, David A ^b   Coulston, George W ^b   Lerou, Jan J ^b   Van Santen, Rutger A ^c  

^a University of Virginia   (United States)

^b DUPONT COMPANY   (United States)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACETIC ACID; CALCULATIONS; ESTERS; ETHYLENE; GOLD; MATHEMATICAL MODELS; OXIDATION; PALLADIUM; PARTICLES (PARTICULATE MATTER); QUANTUM THEORY; REACTION KINETICS; SYNTHESIS (CHEMICAL);

ACETOXYLATION; ELEMENTARY PHYSICOCHEMICAL STEPS; FIRST PRINCIPLE QUANTUM CHEMICAL TECHNIQUES; OXIDATIVE COUPLING; VINYL ACETATE;

CATALYSIS;

EID: 0030141520     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2509(96)00028-0     Document Type: Article

References (33)

1. Andzelm, J. and E. Wimmer, 1991, J. Chem. Phys. 96, 1280.
2. Becke, A.D., 1988, Phys. Rev. A 38, 3098.
3. Becke, A.D., 1988, J. Chem. Phys. 88, 2537.
4. Banse, B. and B.E. Koel, 1990, Surf. Sci. 232, 275.
5. Davis, J.L., and M. A. Barteau, 1991, Surf. Sci. 256, 50.
6. DGauss, UniChem 2.3, Cray Research Inc., Mendota Heights, MN.
7. Eur. Chem. News, 1967, 11, 272, 40.
8. Godbout, N., D.R. Salahub, J. Andzelm, E. Wimmer, 1992, Can. J. Chem. 70, 560.
9. Henry, P.M., and R.N. Pandey, 1973, in Homogeneous Catalysis II. Adv. in Chemistry 132, 33, J. Am. Chem. Soc.
10. Ibach, H., and S. Lehwald, 1978, J. Vac. Technol. 15, 407.
11. Moiseev,I.I., and M.N. Vargaftik, 1966, Dokl. Akad. Nauk SSSR 166, 2, 370.
12. Moiseev,I.I., M.N. Vargaftik, S. V. Pestrikov, O.G. Levanda, T.N. Romanova, and Y.K. Syrkin, 1966, Dokl. Akad. Nauk SSSR 171, 6, 1365.
13. Moiseev,I.I., T.A. Stromnova, M.N. Vargaftig, and G. Ja Mazo, 1978, J. Chem. Comm. 956, 27.
14. Moiseev,I.L, and M.N. Vargaftik, 1992, in Perspectives in Catalysis. Chemistry for the 21st Century, ed. J.M. Thomas and Zhamoriov, 91.
15. Nakao, T., D. A. Dixon, H. Chen, 1993, J. Phys. Chem. 97, 12665.
16. Neurock, M., and R.A. van Santen, 1994, J. Am. Chem. Soc. 116, 10, 4427.
17. Neurock, M., D. A. Dixon, and G. W. Coulston, 1996, (in preparation).
18. Perdew, J.P., 1986, Phys. Rev. B 33, 8822.
19. Provine, W.D., P. L. Mills, and J.J. Lerou, 1996, International Congress on Catalysis, (accepted).
20. Samanos, B., P. Bountry, and R. Montarnal, 1971, J. Catal., 23, 19.
21. Siegbahn, P.E.M. and U. Wahlgren, 1991, in Metal Surface Reaction Energetics: Theory and Applications to Heterogeneous Catalysis. Chemisorption. and Surface Diffusion, ed. E. Shustorovich, VCH, New York.
22. Skapski, A.C., and M.L. Smart, 1970, J. Chem. Comm.. 531, 658.
23. Steininger, H., H. Ibach, and S. Lehwald, 1982, Surf. Sci. 117, 341.
24. Stuve, E.M., and R.J. Madix, 1985, J. Phys. Chem.. 89, 105.
25. Stuve, E.M., and R.J. Madix, 1985, Surf. Sci. 160, 293.
26. U.S. Patent No. 3658888, 1967.
27. U.S. Patent No. 4048096, 1977.
28. van Helden, R., C.F. Kohll, D. Medema, G. Verberg, and T. Jonkhoff, 1968, Recueil 87, 961.
29. Vosko, S.H., L. Wilk, and M. Nusair, 1980, Can. J. Phys. 58, 1200.
30. Winham,R.G., M.E. Bartram, and B.E. Koel, 1988, J. Phys. Chem. 92, 2862.
31. World Pet. Cong. Proc. 5, 41, (1968).
32. Yagasaki, E., A.L. Backman, B. Chen, and R.I. Masel, 1990, J. Vac. Sci. Tech. A8, 3, 2616.
33. Ziegler,T., 1991, Chem. Rev., 91, 651.