Role of Au+ in supporting and activating Au7 on TiO2(110)

Physical Review Letters

Volumn 97, Issue 13, 2006, Pages

  Wang, J G ^a   Hammer, B ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; CATALYSTS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; GOLD; OXIDATION; TITANIUM DIOXIDE;

ADHESION ENERGIES; CATALYTIC CYCLE; NANOCLUSTERS; OXIDATION STATES;

NANOSTRUCTURED MATERIALS;

EID: 33749342051     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.97.136107     Document Type: Article

References (31)

1. M. Haruta, N. Yamada, T. Kobayashi, and S. Iijima, J. Catal. 115, 301 (1989). JCTLA5 0021-9517 10.1016/0021-9517(89)90034-1
2. T. Hayashi, K. Tanaka, and M. Haruta, J. Catal. 178, 566 (1998). JCTLA5 0021-9517 10.1006/jcat.1998.2157
3. F. Boccuzzi, A. Chiorino, M. Manzoli, D. Andreeva, and T. Tabakova, J. Catal. 188, 176 (1999). JCTLA5 0021-9517 10.1006/jcat.1999.2636
4. B. Hammer and J.K. Nørskov, Nature (London) 376, 238 (1995). NATUAS 0028-0836 10.1038/376238a0
5. M. Valden, X. Lai, and D.W. Goodman, Science 281, 1647 (1998). SCIEAS 0036-8075 10.1126/science.281.5383.1647
6. B. Yoon, Science 307, 403 (2005). SCIEAS 0036-8075 10.1126/science. 1104168
7. I.N. Remediakis, N. Lopez, and J.K. Nørskov, Angew. Chem., Int. Ed. ACIEF5 1433-7851 44, 1824 (2005). 10.1002/anie.200461699
8. M. Mavrikakis, Catal. Lett. 64, 101 (2000). CALEER 1011-372X 10.1023/A:1019028229377
9. L.M. Molina, Phys. Rev. Lett. 90, 206102 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.206102
10. Z.P. Liu, Phys. Rev. Lett. 91, 266102 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.266102
11. L.M. Molina, J. Chem. Phys. 120, 7673 (2004). JCPSA6 0021-9606 10.1063/1.1687337
12. F. Moreau, G.C. Bond, and A.O. Taylor, J. Catal. 231, 105 (2005). JCTLA5 0021-9517 10.1016/j.jcat.2005.01.030
13. M. Haruta, J. New Mater. Electrochem. Syst. 1480-2422 7, 163 (2004).
14. F. Boccuzzi, A. Chiorino, M. Manzoli, P. Lu, T. Akita, S. Ichikawa, and M. Haruta, J. Catal. 202, 256 (2001). JCTLA5 0021-9517 10.1006/jcat.2001.3290
15. N.A. Hodge, Catal Today CATTEA 0920-5861 72, 133 (2002). 10.1016/S0920-5861(01)00487-4
16. G.C. Bond and D.T. Thompson, Gold Bulletin (London) GOBUFW 1027-8591 33, 41 (2000).
17. C.K. Costello, M.C. Kung, H.S. Oh, Y. Wang, and H.H. Kung, Appl. Catal., A ACAGE4 0926-860X 232, 159 (2002). 10.1016/S0926-860X(02)00092-3
18. J. Guzman and B.C. Gates, J. Phys. Chem. B 106, 7659 (2002). JPCBFK 1520-6106 10.1021/jp020584m
19. The dacapo package (http://www.camp.dtu.dk/campos) with a plane-wave basis set (Ecut=25Ry) and ultrasoft pseudopotentials was used. The revised Perdew-Burke-Ernzerhof functional was employed for exchange-correlation effects. A (4×2) TiO2(110) surface unit cell comprising slabs of three trilayers (the first of which being fully relaxed) at the theoretically derived lattice constants (a=4.69, c=2.99, and u=0.305) was adopted. The Au7 adhesion potential energy is calculated as: Eadh=E(Au7+TiO2)-E(Au7)-E(TiO2), where E(Au7+TiO2), E(Au7), and E(TiO2) are the total energies of the combined systems, the most stable gas phase Au7 2D cluster, and the TiO2 surface in a given oxidation state, respectively. Transition states are located by constrained relaxation. The calculated vibrational frequencies have been scaled by 0.9821, which is the ratio between the measured (2143cm-1) and calculated (2182cm-1) stretch frequencies for gas phase CO.
20. T.V.W. Janssens, A. Carlsson, A. Puig-Molina, and B.S. Clausen, J. Catal. 240, 108 (2006). JCTLA5 0021-9517 10.1016/j.jcat.2006.03.008
21. S. Lee, C. Fan, T. Wu, and S.L. Anderson, J. Am. Chem. Soc. 126, 5682 (2004). JACSAT 0002-7863 10.1021/ja049436v
22. A.S. Barnard, P. Zapol, and L.A. Curtiss, Surf. Sci. 582, 173 (2005). SUSCAS 0039-6028 10.1016/j.susc.2005.03.014
23. See EPAPS Document No. E-PRLTAO-97-037640 for additional illustrations of configurations considered [adds to the configurations in Figs. 1 1 1 in the Letter]. For more information on EPAPS, see http://www.aip.org/pubservs/epaps. html.
24. L. Xiao and L.C. Wang, Chem. Phys. Lett. 392, 452 (2004). CHPLBC 0009-2614 10.1016/j.cplett.2004.05.095
25. N. Lopez and J.K. Norskov, Surf. Sci. 515, 175 (2002). SUSCAS 0039-6028 10.1016/S0039-6028(02)01873-3
26. L. Fu, J. Phys. Chem. B 109, 3704 (2005). JPCBFK 1520-6106 10.1021/jp045117e
27. M.M. Schubert, A. Venugopal, M.J. Kahlich, V. Plzak, and R.J. Behm, J. Catal. 222, 32 (2004). JCTLA5 0021-9517 10.1016/j.jcat.2003.08.015
28. B. Schumacher, Y. Denkwitz, V. Plzak, M. Kinne, and R.J. Behm, J. Catal. 224, 449 (2004). JCTLA5 0021-9517 10.1016/j.jcat.2004.02.036
29. H. Huber, D. McIntosh, and G.A. Ozin, Inorg. Chem. 16, 975 (1977). INOCAJ 0020-1669 10.1021/ic50171a001
30. T. Venkov, K. Fajerwerg, L. Delannoy, H. Klimev, K. Hadjiivanov, and C. Louis, Appl. Catal., A ACAGE4 0926-860X 301, 106 (2006). 10.1016/j.apcata.2005. 11.019
31. B. Hammer, Phys. Rev. B PRBMDO 0163-1829 59, 7413 (1999). 10.1103/PhysRevB.59.7413