Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study

Journal of Molecular Catalysis A: Chemical

Volumn 330, Issue 1-2, 2010, Pages 107-111

  Kizilkaya, Ali Can ^a   Senkan, Selim ^b   Onal, Isik ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Bimetallic catalysts; Copper; Density functional theory; Propylene epoxidation; Ruthenium

Indexed keywords

ALLYLIC HYDROGEN; ATOMIC OXYGEN; BIMETALLIC CATALYSTS; CU(1 1 1); DENSITY FUNCTIONALS; DFT STUDY; EPOXIDATION OF PROPYLENE; HIGHER-ENERGY BARRIERS; HYDROGEN STRIPPING; LOWER ENERGY BARRIERS; OXAMETALLACYCLE; PERIODIC DENSITY FUNCTIONAL THEORY; PROPYLENE EPOXIDATION; PROPYLENE OXIDE; RU(0001);

ADSORPTION; CATALYSTS; COPPER; ENERGY BARRIERS; EPOXIDATION; HYDROGEN; MONOLAYERS; OXYGEN; PROPYLENE; RUTHENIUM; SULFUR; SULFUR DIOXIDE;

DENSITY FUNCTIONAL THEORY;

EID: 77956710487     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2010.07.008     Document Type: Article

References (37)

1. N. Mimura, Z. Song, T. Akita, H. Yamashita, S. Tsubota, and S.T. Oyama K. Eguchi, M. Machida, I. Yamanaka, Science and Technology in Catalysis 2006 Kodansha, Tokyo 2006 389
2. D.L. Trent Propylene Oxide" in Kirk-Othmer Encyclopedia of Chemical Technology vol. 20 2001 Wiley New York p. 1
3. T.A. Nijhuis, M. Makkee, J.A. Moulijn, and B.M. Weckhuysen Ind. Eng. Chem. Res. 45 2006 3447
4. T. Hayashi, K. Tanaka, and M. Haruta J. Catal. 178 1998 566
5. A.K. Sinha, S. Seelan, S. Tsubota, and M. Haruta Angew. Chem. Int. Ed. 43 2004 1546
6. J.J. Cowell, A.K. Santra, and R.M. Lambert J. Am. Chem. Soc. 122 2000 2381
7. O.P.H. Vaughan, G. Kyriakou, N. Macleod, M. Tikhov, and R.M. Lambert J. Catal. 236 2005 401
8. J. Lu, M. Luo, H. Lei, X. Bao, and C. Li J. Catal. 211 2002 552
9. H. Chu, L. Yang, Q. Zhang, and Y. Wang J. Catal. 241 2006 225
10. W. Zhu, Q. Zhang, and Y. Wang J. Phys. Chem. C 112 2008 7731
11. S. Yang, W. Zhu, Q. Zhang, and Y. Wang J. Catal. 254 2008 251
12. J. Llorca, M. Domnguez, C. Ledesma, R.J. Chimento, F. Medina, J. Sueiras, I. Angurell, M. Seco, and O. Rossell J. Catal. 258 2008 187
13. Z. Song, N. Mimura, J.J. Bravo-Surez, T. Akita, S. Tsubota, and S.T. Oyama Appl. Catal. A 316 2007 142
14. D. Torres, N. Lopez, F. Illas, and R. Lambert Angew. Chem. Int. Ed. 46 2007 2055
15. A. Roldan, D. Torres, J.M. Ricart, and F. Illas J. Mol. Catal. A: Chem. 306 2009 6
16. M. Akimoto, K. Ichikawa, and E. Echigoya J. Catal. 76 1982 333
17. M.A. Barteau, and R.J. Madix J. Am. Chem. Soc. 105 1983 345
18. G.S. Jones, M. Mavrikakis, M.A. Barteau, and J.M. Vohs J. Am. Chem. Soc. 120 1998 3196
19. J.W. Medlin, M.A. Barteau, and J.M. Vohs J. Mol. Catal. A: Chem. 163 2000 129
20. S. Linic, and M.A. Barteau J. Am. Chem. Soc. 125 2003 4034
21. D. Torres, N. Lopez, F. Illas, and R.M. Lambert J. Am. Chem. Soc. 127 2005 10774
22. J.T. Jankowiak, and M.A. Barteau J. Catal. 236 2005 366
23. S. Linic, J. Jankowiak, and M.A. Barteau J. Catal. 2224 2004 489
24. J.C. Dellamorte, M.A. Barteau, and J. Lauterbach Surf. Sci. 603 2009 1770
25. A. Klust, and R.J. Madix Surf. Sci. 600 2006 5025
26. J.H. Sinfelt J. Catal. 29 1973 308
27. O. Chyan, T.N. Arunagiri, and T. Ponnuswamy J. Electrochem. Soc. 150 2003 C347
28. J.H. Sinfelt, G.H. Via, and F.W. Lytle J. Chem. Phys. 72 1980 4832
29. K. Christmann, G. Ertl, and H. Shimizu J. Catal. 61 1980 397
30. H. Shimizu, K. Christmann, and G. Ertl J. Catal. 61 1980 412
31. S.D. Ruebush, R.E. Couch, S. Thevuthasan, Z. Wang, and C.S. Fadley Surf. Sci. 387 1997 L1041
32. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
33. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, R. Mark, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
34. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
35. P.E. Blochl Phys. Rev. B 50 1994 17953
36. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
37. G. Henkelman, B.P. Uberuaga, and H. Jonsson J. Chem. Phys. 113 22 2000 9901