Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1-xCuxO2-δ catalyst and the adsorptions of CH3OH and CH3O on Ce 1-xCuxO2-δ

Chemical Physics Letters

Volumn 384, Issue 1-3, 2004, Pages 30-34

  Luo, Yi ^a   Ito, Yuki ^a   Zhong, Huifeng ^a   Endou, Akira ^a   Kubo, Momoji ^a   Manogaran, Sadasivam ^a,c   Imamura, Akira ^b   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b HIROSHIMA KOKUSAI GAKUIN UNIVERSITY   (Japan)

^c INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM; COPPER COMPLEX; OXYGEN;

ADSORPTION; ANALYTIC METHOD; ARTICLE; CATALYSIS; CATALYST; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; DENSITY FUNCTIONAL THEORY; ION TRANSPORT; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; QUANTUM THEORY; SURFACE PROPERTY;

EID: 0346969693     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.12.008     Document Type: Article

References (23)

1. Kašpar J., Graziani M., Fornasiero P. Gschneidner K.A. Jr., Eyring L. Handbook on the Physics and Chemistry of Rare Earths. vol. 29:2000;Elsevier, New York. (Chapter 184).
2. Liu Y., Hayakawa T., Tsunoda T., Suzuki K., Hamakawa S., Murata K., Shiozaki R., Ishii T., Kumagai M. Top. Catal. 22:2003;205.
3. Hocěvar S., Batista J., Levec J. J. Catal. 184:1999;39.
4. Bera P., Mitra S., Sampath S., Hegde M.S. Chem. Commun. 2001;927.
5. Martínez-Arias A., Cataluña R., Conesa J.C., Soria J. J. Phys. Chem. B. 102:1998;809.
6. Knauth P., Schwitzgebel G., Tschöpe A., Villain S. J. Solid State Chem. 140:1998;295.
7. Bera P., Priolkar K.R., Sarode P.R., Hegde M.S., Emura S., Kumashiro R., Lalla N.P. Chem. Mater. 14:2002;3591.
8. Lamonier C., Bennani A., D'Huysser A., Aboukaïs A., Wrobel G. J. Chem. Soc., Faraday Trans. 92:1996;131.
9. Liu Y., Hayakawa T., Suzuki K., Hamakawa S. Catal. Commun. 2:2001;195.
10. Martínez-Arias A., Fernández-Carcía M., Gálvez O., Coronado J.M., Anderson J.A., Conesa J.C., Soria J., Munuera G. J. Catal. 195:2000;207.
11. Tschope A., Trudeau M.L., Ying J.Y. J. Phys. Chem. B. 103:1999;8858.
12. Schennach R., Eichler A., Rendulic K.D. J. Phys. Chem. B. 107:2003;2552.
13. Khaliullin R.Z., Bell A.T. J. Phys. Chem. B. 106:2002;7832.
14. Luo Y., Wan X., Ito Y., Takami S., Kubo M., Miyamoto A. Chem. Phys. 282:2002;197.
15. Luo Y., Selvam P., Ito Y., Endou A., Kubo M., Miyamoto A. J. Organomet. Chem. 679:2003;84.
16. te Velde G.et al. J. Comput. Chem. 22:2001;931.
17. Perdew J.P., Wang Y. Phys. Rev. B. 46:1992;6671.
18. van Lenthe E., Snijders J.G., Baerends E.J. J. Chem. Phys. 105:1996;6505.
19. Elanany M.et al. J. Phys. Chem. B. 107:2003;1518.
20. Luo Y.et al. Organometallics. 22:2003;2181.
21. Palmer M.S., Neurock M., Olken M.M. J. Phys. Chem. B. 106:2002;6543.
22. Rabble C., Mikhalko V., Dognon J.P. Theor. Chem. Acc. 104:2000;280.
23. Ishikawa Y., Liao M.S., Cabrera C.R. Surf. Sci. 463:2000;66.