A theoretical study of CO adsorption on gold by Hückel theory and density functional theory calculations

Journal of Computational Chemistry

Volumn 32, Issue 15, 2011, Pages 3276-3282

  Sun, Keju ^a   Kohyama, Masanori ^a   Tanaka, Shingo ^a   Takeda, Seiji ^b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

CO adsorption; DFT calculations; gold; H ckel theory

Indexed keywords

AU(100); BONDING ELECTRONS; CO ADSORPTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; ELECTRON DISTRIBUTIONS; LOW-TEMPERATURE CO OXIDATION; NANO-GOLD; THEORETICAL STUDY;

ADSORPTION; GOLD;

DENSITY FUNCTIONAL THEORY;

EID: 80053181933     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21913     Document Type: Article

References (41)

1. M. Haruta, T. Kobayashi, H. Sano, N. Yamada, Chem Lett 1987, 16, 405.
2. A. K. Sinha, S. Seelan, S. Tsubota, M. Haruta, Top Catal 2004, 29, 95.
3. L. M. Molina, B. Hammer, Appl Catal A Gen 2005, 291, 21.
4. T. Akita, K. Tanaka, M. Kohyama, J Mater Sci 2008, 43, 3917.
5. N. Lopez, J. K. Nørskov, J Am Chem Soc 2002, 124, 11262.
6. Z. P. Liu, P. Hu, A. Alavi, J Am Chem Soc 2002, 124, 14770.
7. M. Haruta, CATTECH 2002, 6, 102.
8. A. Bongiorno, U. Landman, Phys Rev Lett 2005, 95, 106102.
9. B. Yoon, H. Hakkinen, U. Landman, A. S. Worz, J. M. Antonietti, S. Abbet, K. Judai, U. Heiz, Science 2005, 307, 40.
10. M. Date, M. Haruta, J Catal 2001, 201, 221.
11. T. Fujitani, I. Nakamura, T. Akita, M. Okumura, M. Haruta, Angew Chem Int Ed 2009, 48, 9515.
12. P. L. Gai, Top Catal 2002, 21, 161.
13. S. Janbroers, P. A. Crozier, H. W. Zandbergen, P. J. Kooyman, Appl Catal B: Environ 2011, 102, 521.
14. Y. J. Feng, K. P. Bohnen, C. T. Chan, Phys Rev B 2005, 72, 125401.
15. T. Jacob, Electrochim Acta 2007, 52, 2229.
16. H. Y. Su, M. M. Yang, X. H. Bao, W. X. Li, J Phys Chem C 2008, 112, 17303.
17. L. Y. Gan, Y. J. Zhao, J Chem Phys 2010, 133, 094703.
18. T. F. Zhang, Z. P. Liu, S. M. Driver, S. J. Pratt, S. J. Jenkins, D. A. King, Phys Rev Lett 2005, 95, 266102.
19. E. Hückel, Zeitschrift für Phys 1931, 70, 204.
20. R. Hoffmann, J Chem Phys 1963, 29, 1397.
21. G. Blyholder, J Phys Chem 1964, 68, 2772.
22. F. Illas, S. Zurita, J. Rubio, A. M. Márquez, Surf Sci 1997, 376, 279.
23. H. Aizawa, S. Tsunevuki, Surf Sci 1998, 399, L364.
24. G. Kresse, J. Hafner, Phys Rev B 1993, 48, 13115.
25. J. P. Perdew, K. Burke, M. Ernzerhof, Phys Rev Lett 1996, 77, 3865.
26. P. E. Blöchl, Phys Rev B 1994, 50, 17953.
27. G. Kresse, D. Joubert, Phys Rev B 1999, 59, 1758.
28. S. Derrouiche, P. Gravejat, D. Bianchi, J Am Chem Soc 2004, 126, 13010.
29. J. F. Jia, J. N. Kondo, K. Domen, K. Tamaru, J Phys Chem B 2001, 105, 3017.
30. F. Mehmood, A. Kara, T. S. Rahman, C. R. Henry, Phys Rev B 2009, 79, 075422.
31. C. J. Weststrate, E. Lundgren, J. N. Andersen, E. D. L. Rienks, A. C. Gluhoi, J. W. Bakker, I. M. N. Groot, B. E. Nieuwenhuys, Surf Sci 2009, 603, 2152.
32. O. Hakkel, Z. Pászti, A. Berkõ, K. Frey, L. Guczi, Catal Today 2010, 158, 63.
33. X. Lin, B. Yang, H. M. Benia, P. Myrach, M. Yulikov, A. Aumer, M. A. Brown, M. Sterrer, O. Bondarchuk, E. Kieseritzky, J. Rocker, T. Risse, H. J. Gao, N. Nilius, H. J. Freund, J Am Chem Soc 2010, 132, 7745.
34. C. J. Weststrate, A. Resta, R. Westerstr, öm, E. Lundgren, A. Mikkelsen, J. N. Andersen, J Phys Chem C 2008, 112, 6900.
35. M. E. Bartram, B. E. Koel, Surf Sci 1989, 213, 137.
36. H. B. Michaelson, J Appl Phys 1977, 48, 4729.
37. N. Veldeman, P. Lievens, M. Andersson, J Phys Chem A 2005, 109, 11793.
38. J. D. Haeck, N. Veldeman, P. Claes, E. Janssens, M. Andersson, P. Lievens, J Phys Chem A 2011, 115, 2103.
39. A. M. Joshi, M. H. Tucker, W. N. Delgass, K. T. Thomson, J Chem Phys 2006, 125, 194707.
40. L. Lin, P. Lievens, M. T. Nguyen, Chem Phys Lett 2010, 498, 296.
41. L. Lin, M. T. Nguyen, Chem Phys Lett 2010, 498, 120.