Density functional theory study of H2 adsorption on the (1 0 0), (0 0 1) and (0 1 0) surfaces of Fe3C

Journal of Molecular Catalysis A: Chemical

Volumn 292, Issue 1-2, 2008, Pages 14-20

  Liao, Xiao Yuan ^a   Wang, Sheng Guang ^a   Ma, Zhong Yun ^a   Wang, Jianguo ^a   Li, Yong Wang ^a   Jiao, Haijun ^a,b  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b LEIBNIZ INSTITUT FÜR KATALYSE E V AN DER UNIVERSITÄT ROSTOCK   (Germany)

Author keywords

Adsorption; DFT; Fe3C; Fischer Tropsch synthesis; H2

Indexed keywords

ADSORPTION; GAS ADSORPTION; HYDROGEN; NONMETALS; PROBABILITY DENSITY FUNCTION;

DFT; FE3C; FISCHER-TROPSCH SYNTHESIS; H2; HYDROGEN ADSORPTION; SPIN-POLARIZED DENSITY-FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 52049088934     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2008.06.007     Document Type: Article

References (43)

1. Carles V., Alphonse P., Tailhades P., and Rousset A. Thermochim. Acta 334 (1999) 107
2. Niemantsverdriet J.W., van der Kraan A.M., van Dijk W.L., and van der Baan H.S. J. Phys. Chem. 84 (1980) 3363
3. Caer G.L., Dubois J.M., and Senateur J.P. J. Solid State Chem. 19 (1976) 19
4. Bemas H., Campbell I.A., and Fruchart R. J. Phys. Chem. Solids 28 (1967) 17
5. Anderson R.B. The Fisher-Tropsch Synthesis (1984), Academic Press, New York
6. Jin Y., and Datye A.K. J. Catal. 196 (2000) 8
7. Mahajan D., Gutlich P., Ensling J., Pandya K., Stumm U., and Vijayaraghavan P. Energy Fuels 17 (2003) 1210
8. Turner M.L., Marsih N., Mann B.E., Quyoum R., Long H.C., and Maitlis P.M. J. Am. Chem. Soc. 124 (2002) 10456
9. Yidirim T., and Ciraci S. Phys. Rev. Lett. 94 (2005) 175501
10. Goodwin Jr. J.G., and Parravano Jr. G. J. Phys. Chem. 82 (1978) 1040
11. Caer G.L., Dubols J.M., Pijolat M., Perrichon V., and Busslere P. J. Phys. Chem. 86 (1982) 4799
12. Bian G.Z., Oonuki A., Kobayashi Y., Koizumi N., and Yamada M. Appl. Catal. A 219 (2001) 13
13. Bian G.Z., Oonuki A., Koizumi N., Nomoto H., and Yamada M. J. Mol. Catal. A 186 (2002) 203
14. Huo C.F., Li Y.W., Wang J., and Jiao H. J. Phys. Chem. B 109 (2005) 14160
15. Jiang D.E., and Carter E.A. Surf. Sci. 547 (2003) 85
16. Cao D.B., Zhang F.Q., Li Y.W., Wang J., and Jiao H. J. Phys. Chem. B 109 (2005) 833
17. Stockwell D.M., Binanchi D., and Bennett C.O. J. Catal. 113 (1988) 13
18. Aizawa T., Hayami W., Souda R., Otani S., and Ishizawa Y. Surf. Sci. 381 (1997) 157
19. Bradshaw A.M., van der Veen J.F., Himpsel F.J., and Eastman D.E. Solid State Commun. 37 (1981) 37
20. Chiou Jr. W.C., and Carter E.A. Surf. Sci. 530 (2003) 88
21. Liao X.Y., Cao D.B., Wang S.G., Ma Z.Y., Li Y.W., Wang J., and Jiao H. J. Mol. Catal. A 269 (2007) 169
22. Herrmann W.A. Angew. Chem. Int. Ed. Engl. 21 (1982) 117
23. Schulz H. Appl. Catal. A 186 (1999) 3
24. Payne M.C., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
25. Milman V., Winkler B., White J.A., Pickard C.J., Payne M.C., Akhmataskaya E.V., and Nobes R.H. Int. J. Quantum Chem. 77 (2000) 895
26. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
27. Deng C.M., Huo C.F., Bao L.L., Shi X.R., Li Y.W., Wang J., and Jiao H. Chem. Phys. Lett. 448 (2007) 83
28. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
29. Louie S.G., Froyen S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
30. Cheng H., Reiser D.B., Dean Jr. S.W., and Baumert K. J. Phys. Chem. B 105 (2001) 12547
31. Ge Q., Neurock M., Wright H.A., and Srinivasan N. J. Phys. Chem. B 106 (2002) 2826
32. Ge Q., Jenkins S.J., and King D.A. Chem. Phys. Lett. 327 (2000) 125
33. White J.A., and Bird D.M. Phys. Rev. B 50 (1994) 4954
34. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
35. Hammer B., Hansen L.B., and Nørskov J.K. Phys. Rev. B 59 (1999) 7413
36. Ren J., Huo C.F., Wang J., Li Y.W., and Jiao J. Surf. Sci. 596 (2005) 212
37. Zhang Y., and Yang W. Phys. Rev. Lett. 80 (1998) 890
38. Dictor R.A., and Bell A.T. J. Catal. 97 (1986) 121
39. Jiang D.E., and Carter E.A. Phys. Rev. B 70 (2004) 064102
40. Eder M., Terakura K., and Hafner J. Phys. Rev. B 64 (2001) 115426
41. Burke M.L., and Madix R.J. Surf. Sci. 237 (1990) 20
42. Kurz E.A., and Hudson J.B. Surf. Sci. 195 (1988) 15
43. Bozso F., Ertl G., Grunze M., and Weiss M. Appl. Surf. Sci. 1 (1977) 103