Reaction mechanism of hydrogenation of carbon dioxide to formic acid in the presence of scandium oxide: A density functional study

Chemical Physics Letters

Volumn 396, Issue 1-3, 2004, Pages 75-82

  Hwang, Der Yan ^a   Mebel, Alexander M ^b  

^a TAMKANG UNIVERSITY   (Taiwan)

^b FLORIDA INTERNATIONAL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; FORMIC ACID; HYDROGEN; SCANDIUM;

ARTICLE; CHEMICAL REACTION KINETICS; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; GAS; HYDROGENATION; MATHEMATICAL ANALYSIS; PROTON TRANSPORT;

EID: 7944222967     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.07.113     Document Type: Article

References (35)

1. 2 1993 CRC Press Boca Raton, FL
2. A. Behr Carbon Dioxide Activation by Metal Complexes 1988 VCH Weinheim
3. M. Aresta J.V. Schloss Enzymatic and Model Carboxylation and Reduction Reactions for Carbon Dioxide Utilization (NATO ASI Serie C, 314) 1990 Kluwer Academic Press Dordrecht
4. 1 Building Block B. Cornils W.A. Herrmann Applied Homogeneous Catalysis with Organometallic Compounds 2 1996 VCH Weinheim 1048 1072
5. M. Aresta, E. Quaranta, I. Tommasi, P. Giannoccaro, and A. Ciccarese Gazz. Chim. Ital. 125 1995 509
6. A. Baiker Appl. Organometal. Chem. 14 2000 751
7. J.Z. Zhang, Z. Li, H. Wang, and C.Y. Wang J. Mol. Catal. A 112 1996 9
8. F. Hutschka, A. Dedieu, and W. Leitner Angew. Chem., Int. Ed. Engl. 34 1995 1742
9. F. Hutschka, A. Dedieu, M. Eichberger, R. Fornika, and W. Leitner J. Am. Chem. Soc. 119 1997 4432
10. P.G. Blake, H.H. Davies, and G.E. Jackson J. Chem. Soc. B 1971 1923
11. D.S.Y. Hsu, W.M. Shaub, M. Blackbum, M.C. Lin, in: The 19th International Symposium on Combustion, The Combustion Institute, Pittsburg, PA, 1983
12. K. Saito, T. Kakamoto, H. Kuroda, S. Torii, and A. Imamura J. Chem. Phys. 80 1984 4989
13. J.D. Goddard, Y. Yamaguchi, and H.F. Schaefer III J. Chem. Phys. 96 1992 1158
14. J.S. Francisco J. Chem. Phys. 96 1992 1167
15. B. Wang, H. Hou, and Y. Gu Chem. Phys. 243 1999 27
16. K. Tanabe J.R. Anderson M. Boudart Catalysis, Science and Technology 1981 Springer New York
17. K.J. Klabunde, R.A. Kaba, R.M. Morris, in: R.B. King (Ed.), Inorganic Compounds with Unusual Properties-II, Adv. Chem. Ser. No. 173, American Chemical Society, Washington, DC, 1979
18. M. Che G.C. Bond Studies in Surface Science and Catalysis 21. Adsorption and Catalysis on Oxide Surfaces 1985 Elsevier Amsterdam
19. D.-Y. Hwang, and A.M. Mebel Chem. Phys. Lett. 341 2001 393
20. A.M. Mebel, and D.-Y. Hwang J. Phys. Chem. A 105 2001 7460
21. D.-Y. Hwang, and A.M. Mebel J. Phys. Chem. A 106 2002 520
22. D.-Y. Hwang, and A.M. Mebel J. Phys. Chem. A 105 2001 10433
23. L. Zhang, J. Dong, and M. Zhou J. Phys. Chem. A 104 2000 8882
24. T.W. Kauffman, R.H. Hauge, and T.L. Hargrave J. Phys. Chem. 89 1985 3541
25. A.J. Merer Annu. Rev. Phys. Chem. 40 1989 407
26. J. Shirley, C. Scurlock, and T. Steimle J. Chem. Phys. 93 1990 1568
27. M. Zhou, and L. Andrews J. Am. Chem. Soc. 120 1998 13230
28. G.V. Chertihin, L. Andrews, M. Rosi, and C.W. Bauschlicher Jr. J. Phys. Chem. A 101 1997 9085
29. L. Rodriguez-Santiago, M. Sodupe, and V. Brandachell J. Chem. Phys. 105 1996 9966
30. D.-Y. Hwang, and A.M. Mebel Chem. Phys. Lett. 357 2002 51
31. I. Papai, G. Schubert, Y. Hannachi, and J. Mascetti J. Phys. Chem. A 106 2002 9551
32. D.-Y. Hwang, and A.M. Mebel J. Phys. Chem. A 106 2002 12072
33. D.-Y. Hwang, and A.M. Mebel J. Phys. Chem. A 107 2003 5092
34. D.-Y. Hwang, and A.M. Mebel Chem. Phys. Lett. 375 2003 17
35. M.J. Frisch Gaussian 98, Revision A.9 1998 Gaussian Inc. Pittsburgh PA