Initial steps in the desulfurization of thiophene/Ni(100) - A DFT study

Journal of Catalysis

Volumn 214, Issue 2, 2003, Pages 234-241

  Mittendorfer, F ^a,b   Hafner, J ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b IFP ENERGIES NOUVELLES   (France)

Author keywords

Aromatics; Chemisorption; Density functional calculations; Metallic surfaces; Single crystal surfaces

Indexed keywords

CARBON; NICKEL; SULFUR; THIOPHENE;

AB INITIO CALCULATION; ADSORPTION; ANALYTIC METHOD; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY; DESULFURIZATION; ELECTROCHEMICAL ANALYSIS; ENERGY; HYDROGENATION; MOLECULAR MECHANICS; MOLECULE; PREDICTION; REACTION ANALYSIS; SIMULATION; STRUCTURE ANALYSIS; SURFACE PROPERTY;

EID: 0038739442     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0021-9517(02)00149-5     Document Type: Article

References (24)

1. Wiegand B.J., Friend C.M. Chem. Rev. 92:1992;491.
2. Topsøe H., Clausen B.S., Massoth F.E. Catalysis Science and Technology. 11:1996;Springer, New York.
3. Whitehurst D.D., Isoda T., Mochida I. Adv. Catal. 42:1998;345.
4. Kraus J., Zdrazil M. React. Catal. Lett. 6:1977;45.
5. Lipsch J.M.J.G., Schuit G.C.A. J. Catal. 15:1969;179.
6. Chen J., Daniels L.M., Angelici R.J. J. Am. Chem. Soc. 113:1991;2544.
7. Huntley D.R., Mullins D.R., Wingeier M.P. J. Chem. Phys. 100:1996;19620.
8. Zaera F., Collin E.B., Gland J.L. Langmuir. 3:1987;555.
9. Khan N.A., Hwu H.H., Chen J.G. J. Catal. 205:2002;259.
10. Neurock M., van Santen R.A. J. Am. Chem. Soc. 116:1994;4427.
11. Kresse G., Hafner J. Phys. Rev. B. 47:1993;C558.
12. Kresse G., Furthmüller J. Comput. Mater. Sci. 6:1996;15.
13. Blöchl P.E. Phys. Rev. B. 50:1994;17953.
14. Kresse G., Joubert D. Phys. Rev. B. 59:1999;1758.
15. Perdew J.P., Chevary J.A., Voslo S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
16. Monkhorst H.J., Pack J.D. Phys. Rev. B. 13:1976;5188.
17. Methfessel M., Paxton A. Phys. Rev. B. 40:1989;3616.
18. Mittendorfer F., Hafner J. Surf. Sci. 492:2001;27.
19. Mittendorfer F., Hafner J. Surf. Sci. 472:2001;133.
20. Mittendorfer F., Hafner J. J. Phys. Chem. 106:2002;13299.
21. Mills G., Jónsson H. Phys. Rev. Lett. 72:1994;1124.
22. Stöhr J., Kollin E.B., Fischer D.A., Hastings J.B., Zaera F., Sette F. Phys. Rev. Lett. 55:1985;1468.
23. Kresse G. Phys. Rev. B. 62:2000;8295.
24. Kresse G., Hafner J. Surf. Sci. 459:2000;287.