Gas binding to Au13, Au12 Pd, and Au11 Pd2 nanoclusters in the context of catalytic oxidation and reduction reactions

Journal of Chemical Physics

Volumn 129, Issue 16, 2008, Pages

  Wells, Brad A ^a   Chaffee, Alan L ^a  

^a MONASH UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; BINDING SITES; BIOCHEMISTRY; CARBON NANOTUBES; CATALYTIC OXIDATION; CHEMICAL OXYGEN DEMAND; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; NANOCLUSTERS; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NUCLEAR ENERGY; ORGANIC COMPOUNDS; OXIDATION; PALLADIUM; POTENTIAL ENERGY;

DENSITY FUNCTIONAL THEORY CALCULATIONS; GAS BINDINGS; GAS MOLECULES; GOLD NANOCLUSTERS; OXIDATION AND REDUCTIONS; PALLADIUM ATOMS;

BINDING ENERGY;

EID: 55349142848     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2993252     Document Type: Article

References (48)

1. B. Hammer and J. K. Nørskov, Nature (London) 376, 238 (1995).
2. R. Meyer, C. Lemire, S. K. Shaikhutdinov, and H. J. Freund, Gold Bull. 37, 72 (2004).
3. L. M. Molina, M. D. Rasmussen, and B. Hammer, J. Chem. Phys. 120, 7673 (2004).
4. Z.-P. Liu, P. Hu, and A. Alavi, J. Am. Chem. Soc. 124, 14770 (2002).
5. I. N. Remediakis, N. Lopez, and J. K. Nørskov, Appl. Catal., A 291, 13 (2005).
6. C. Song, Q. Ge, and L. Wang, J. Phys. Chem. B 109, 22341 (2005).
7. A. M. Joshi, M. H. Tucker, W. N. Delgass, and K. T. Thomson, J. Chem. Phys. 125, 194707 (2006).
8. A. M. Joshi, W. N. Delgass, and K. T. Thomson, J. Phys. Chem. B 110, 23373 (2006).
9. A. M. Joshi, W. N. Delgass, and K. T. Thomson, J. Phys. Chem. B 111, 7384 (2007).
10. S. V. Barabash, V. Blum, S. Mller, and A. Zunger, Phys. Rev. B 74, 035108 (2006).
11. V. A. Bondzie, S. C. Parker, and C. T. Campbell, Catal. Lett. 63, 143 (1999).
12. T. V. Choudhary and D. W. Goodman, Appl. Catal., A 291, 32 (2005).
13. B. Grzybowska-Swierkosz, Catal. Today 112, 3 (2006).
14. G. Hamm, C. Becker, and C. R. Henry, Nanotechnology 17, 1943 (2006).
15. S. J. Mejia-Rosales, C. Fernandez-Navarro, E. Perez-Tijerina, D. A. Blom, L. F. Allard, and M. Jose-Yacaman, J. Phys. Chem. C 111, 1256 (2007).
16. L. M. Liu, B. McAllister, H. Q. Ye, and P. Hu, J. Am. Chem. Soc. 128, 4017 (2006).
17. N. Veldeman, P. Lievens, and M. Andersson, J. Phys. Chem. A 109, 11793 (2005).
18. B. Delley, J. Chem. Phys. 92, 508 (1990); DMOL3 is distributed by Accelrys as part of the MATERIALS STUDIO program suite. We used the MATERIALS STUDIO interface to setup our calculations.
19. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
20. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
21. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
22. R. Fletcher, Practical Methods of Optimization (Wiley, New York, 1980).
23. A. Rabuck and G. E. Scuseria, J. Chem. Phys. 110, 695 (1999).
24. B. Delley, Phys. Rev. B 66, 155125 (2002).
25. B. Delley, J. Phys. Chem. A 110, 13632 (2006).
26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, revision b.05, Gaussian, Inc, Pittsburgh, PA, 2003.
27. T. H. Dunning, Jr. and P. J. Hay, Modern Theoretical Chemistry (Plenum, New York, 1976), Vol. 3, Chap., pp. 1-28.
28. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
29. K. Michaelian, N. Rendon, and I. L. Garzon, Phys. Rev. B 60, 2000 (1999).
30. J. Oviedo and R. E. Palmer, J. Chem. Phys. 117, 9548 (2002).
31. L. Xiao, B. Tollberg, X. Hu, and L. Wang, J. Chem. Phys. 124, 114309 (2006).
32. M. Valden, X. Lai, and D. W. Goodman, Science 281, 1647 (1998).
33. C. T. Campbell, Science 306, 234 (2004).
34. S. Chretien, M. S. Gordon, and H. Metiu, J. Chem. Phys. 121, 3756 (2004).
35. N. Lopez, T. V. W. Janssens, B. S. Clausen, Y. Xu, M. Mavriakis, T. Bligaard, and J. K. Nørskov, J. Catal. 223, 232 (2004).
36. A. Prestianni, A. Martorana, F. Labat, I. Ciofini, and C. Adamo, J. Phys. Chem. B 110, 12240 (2006).
37. D. C. Meier and D. W. Goodman, J. Am. Chem. Soc. 126, 1892 (2004).
38. J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. 127, 020201 (2007).
39. M. D. Wodrich, C. Corminboeuf, P. R. Schreiner, A. A. Fokin, and P. v R. Schleyer, Org. Lett. 9, 1851 (2007).
40. J. Graciani, J. Oviedo, and J. F. Sanz, J. Phys. Chem. B 110, 11600 (2006).
41. S. R. Bahn, N. Lopez, J. K. Norskov, and K. W. Jacobsen, Phys. Rev. B 66, 081405 (2002).
42. B. E. Salisbury, W. T. Wallace, and R. L. Whetten, Chem. Phys. 262, 131 (2000).
43. M. Okumura, Y. Kitagawa, M. Haruta, and K. Yamaguchi, Appl. Catal., A 291, 37 (2005).
44. X. Ding, Z. Li, J. Yang, J. G. Hou, and Q. Zhu, J. Chem. Phys. 120, 9594 (2004).
45. W. T. Wallace and R. L. Whetten, J. Phys. Chem. C 104, 10964 (2000).
46. D. W. Yuan and Z. Zeng, J. Chem. Phys. 120, 6574 (2004).
47. W. T. Wallace and R. L. Whetten, J. Am. Chem. Soc. 124, 7499 (2002).
48. I. Balteanu, O. P. Balaj, B. S. Fox, M. K. Beyer, Z. Bastl, and V. E. Bondybey, Phys. Chem. Chem. Phys. 5, 1213 (2003).