First-principles study of O2 adsorption and dissociation on the CuCr2O4 (100) surface

Journal of Molecular Structure: THEOCHEM

Volumn 860, Issue 1-3, 2008, Pages 18-23

  Xu, Xiang Lan ^a   Chen, Wen Kai ^a   Li, Jun qian ^a  

^a FUZHOU UNIVERSITY   (China)

Author keywords

Adsorption; Copper chromite (CuCr2 O4), (100) Surface; DFT; Dissociation; Oxygen; Spinel type oxides

Indexed keywords

EID: 44649088235     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.03.024     Document Type: Article

References (42)

1. Grimes N.W. Phys. Technol. 6 (1975) 22
2. Huang D.M., Cao D.B., Li Y.W., and Jiao H.J. J. Phys. Chem. B 110 (2006) 13920
3. Yan L., Ren T., Wang X.L., Ji D., and Suo J.S. Appl. Catal. B 45 (2003) 85
4. Yan L., Ren T., Wang X.L., Gao Q., Ji D., and Suo J.S. Catal. Commun. 4 (2003) 505
5. Sundararajan R., and Srinivasan V. Appl. Catal. 73 (1991) 165
6. Meijers S., and Ponec V. J. Catal. 149 (1994) 307
7. Sundararajan R., and Srinivasan V. Appl. Catal. A 141 (1996) 45
8. Ghose J., and Murthy K.S.R.C. J. Catal. 162 (1996) 359
9. Kim T.W., Song M.W., Koh H.L., and Kim K.L. Appl. Catal. A 210 (2001) 35
10. Shimizu K., Kawabata H., Maeshima H., Satsuma A., and Hattori T. J. Phys. Chem. B 104 (2000) 2885
11. Severino F., Brito J.L., Laine J., Fierro J.L.G., and Agudo A.L. J. Catal. 177 (1998) 82
12. Gang L., van Grondelle J., Anderson B.G., and van Santen R.A. J. Catal. 186 (1999) 100
13. Yin X., Han H., Kubo M., and Miyamoto A. Theor. Chem. Acc. 109 (2003) 190
14. Zhao F., Li G.Y., Li N., Li Y.J., and Lin B.X. Chin. J. Catal. 24 (2003) 11
15. Zhao F., Liu Y.J., Li N., and Lin B.Y. J. Mol. Catal. (China) 15 (2001) 161
16. Rao R., Dandekar A., Baker R.T.K., and Vannice M.A. J. Catal. 171 (1997) 406
17. Huang X., Cant N.W., Wainwright M.S., and Ma L. Chem. Eng. Process. 44 (2005) 393
18. Russo N., Fino D., Saracco G., and Specchia V. Catal. Today 119 (2007) 228
19. Murthy K.S.R.C., and Ghose J. J. Catal. 147 (1994) 171
20. 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
21. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Cond. Matt. 14 (2002) 2717
22. Delley B. J. Chem. Phys. 92 (1990) 508
23. Delley B. J. Chem. Phys. 113 (2000) 7756
24. Sun B.Z., Chen W.K., and Xu L.X. Acta Phys. Chim. Sin. 22 (2006) 1126
25. Chen W.K., Liu S.H., Cao M.J., Yan Q.G., and Lu C.H. J. Mol. Struct. (Theochem) 770 (2006) 87
26. Chen W.K., Cao M.J., Liu S.H., Lu C.H., Xu Y., and Li J.Q. Chem. Phys. Lett. 417 (2006) 414
27. Prince E. Acta Crystallogr. 10 (1957) 554
28. Dollase W.A., and O' neill H.S.C. Acta Cryst. C 53 (1997) 657
29. Woztowicz P.J. Phys. Rev. 116 (1959) 32
30. De K.S., Ghose J., and Murthy K.S.R.C. J. Solid State Chem. 43 (1982) 261
31. Roy S., and Ghose J. Mater. Res. Bull. 34 (1999) 1805
32. Hammer B., Hansen L.B., and Norskov J.K. Phys. Rev. B 59 (1999) 7413
33. Mai S.W., Zhou G.D., and Li W.J. Advanced Structural Inorganic Chemistry (2006), Peking University Press, Beijing
34. Lide D.R. Handbook of Chemistry and Physics (2001), CRC Press, Boca Raton
35. Palmer M.S., Neurock M., and Olken M.M. J. Phys. Chem. B 106 (2002) 6543
36. Nygren M.A., and Petterson L.G.M. Chem. Phys. Lett. 230 (1994) 456
37. Snis A., Panas I., and Stromberg D. Surf. Sci. 310 (1994) L579
38. Stromberg D. Surf. Sci. 275 (1992) 473
39. Govind N., Petersen M., Fitzgerald G., King-Smith D., and Andzelm J. Comput. Mater. Sci. 28 (2003) 250
40. Gao W., Zhao M., and Jiang Q. J. Phys. Chem. C 111 (2007) 4042
41. Michaelides A., Liu Z.P., Zhang C.J., Alavi A., King D.A., and Hu P. J. Am. Chem. Soc. 125 (2003) 3704
42. Norskov J.K., Bligaard T., Logadottir A., Bahn S., Hansen L.B., Bollinger M., Bengaard H., Hammer B., Sljivancanin Z., Mavrikakis M., Xu Y., Dahl S., and Jacobsen C.J.H. J. Catal. 209 (2002) 275