Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces

Applied Surface Science

Volumn 169-170, Issue , 2001, Pages 11-15

  Morikawa, Y ^a   Iwata, K ^a   Terakura, K ^a,b  

^a JRCAT   (Japan)

^b INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; DEPOSITION; HYDROCARBONS; HYDROGENATION; METHANOL; SUBSTITUTION REACTIONS; SURFACE PHENOMENA; SYNTHESIS (CHEMICAL); ZINC;

DENSITY FUNCTIONAL THEORY (DFT); DIOXOMETHYLENE; FORMATE; GENERALIZED GRADIENT APPROXIMATION PSEUDOPOTENTIAL METHOD;

COPPER;

EID: 0035127148     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0169-4332(00)00631-0     Document Type: Article

References (25)

1. Chinchen G.C., Denny P.J., Parker D.G., Spencer M.S., Whan D.A. Appl. Catal. 30:1987;333.
2. Chinchen G.C., Denny P.J., Jennings J.R., Spencer M.S., Waugh K.C. Appl. Catal. 36:1988;1.
3. Rasmussen P.B., Kazuta M., Chorkendorff I. Surf. Sci. 318:1994;267.
4. Yoshihara J., Campbell C.T. J. Catal. 161:1996;776.
5. Fujitani T., Nakamura I., Uchijima T., Nakamura J. Surf. Sci. 383:1997;285.
6. J. Nakamura, I. Nakamura, T. Uchijima, T. Watanabe, T. Fujitani, in: E. Iglesia, A.T. Bell (Eds.), Proceedings of the Eleventh International Congress on Catalysis - 40th Anniversary, Elsevier Science B.V., Amsterdam, 1996, p. 1389.
7. Fujitani T., Nakamura I., Ueno S., Uchijima T., Nakamura J. Appl. Surf. Sci. 121/122:1997;583.
8. Nakamura I., Nakano H., Fujitani T., Uchijima T., Nakamura J. Surf. Sci. 402-404:1998;92.
9. Hu Z.-M., Takahashi K., Nakatsuji H. Surf. Sci. 442:1999;190.
10. Hu Z.-M., Nakatsuji H. Chem. Phys. Lett. 313:1999;14.
11. Y. Kawarai, H. Nakai, (unpublished).
12. Morikawa Y., Iwata K., Nakamura J., Fujitani T., Terakura K. Chem. Phys. Lett. 304:1999;91.
13. Hohenberg P., Kohn W. Phys. Rev. 136:1964;B864.
14. Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133.
15. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
16. Vanderbilt D. Phys. Rev. B. 41:1990;7892.
17. Bachelet G.B., Hamann D.R., Schlüter M. Phys. Rev. B. 26:1982;4199.
18. Troullier N., Martins J.L. Phys. Rev. B. 43:1991;1993.
19. Mills G., Jónsson H., Schenter G.K. Surf. Sci. 324:1994;305.
20. Banerjee A., Adams N., Simons J., Shepard R. J. Phys. Chem. 89:1985;52.
21. Woodruff D.P., McConville C.F., Kilcoyne A.L.D., Lindner Th., Somers J., Surman M., Paolucci G., Bradshaw A.M. Surf. Sci. 201:1988;228.
22. Strömquist J., Bengtsson L., Persson M., Hammer B. Surf. Sci. 397:1998;382.
23. Burch R., Golunski S.E., Spencer M.S. Catal. Lett. 5:1990;55.
24. Waugh K.C. Catal. Today. 15:1992;51.
25. Askgaard T.S., Nørskov J.K., Ovesen C.V., Stoltze P. J. Catal. 156:1995;229.