Support effects on the dissociation of hydrogen over gold clusters on ZnO(101) surface: Theoretical insights

Journal of Chemical Physics

Volumn 137, Issue 23, 2012, Pages

  Li, Zhe ^a   Li, Yongxiu ^b,c   Li, Jinlin ^a  

^a SOUTH CENTRAL UNIVERSITY FOR NATIONALITIES   (China)

^b EAST CHINA NORMAL UNIVERSITY   (China)

^c Anshun University   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AU CLUSTERS; BOND DISTANCE; BOTTOM LAYERS; CHARGING STATE; DENSITY-FUNCTIONAL STUDY; DISSOCIATION BARRIER; GOLD CLUSTERS; INTERACTION ENERGIES; SUPPORT EFFECTS; TRANSITION STATE; ZNO; ZNO SURFACE;

CHARGE TRANSFER; DISSOCIATION; GOLD COMPOUNDS; HYDROGEN; INTERFACE STATES; ZINC OXIDE;

GOLD;

EID: 84871982853     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4771905     Document Type: Article

References (25)

1. Y. Zhang, X. J. Cui, F. Shi, and Y. Q. Deng, Chem. Rev. 112, 2467 (2012). 10.1021/cr200260m
2. A. Hugon, L. Delannoy, and C. Louis, Gold Bull. 41, 127 (2008). 10.1007/BF03216590
3. P. Claus, Appl. Catal., A 291, 222 (2005). 10.1016/j.apcata.2004.12.048
4. A. Corma and P. Serna, Science 313, 332 (2006). 10.1126/science.1128383 (Pubitemid 44480953)
5. T. Fujitani, I. Nakamura, T. Akita, M. Okumura, and M. Haruta, Angew. Chem., Int. Ed. 48, 9515 (2009). 10.1002/anie.200905380
6. D. A. Panayotov and J. T. Yates Jr., J. Phys. Chem. C 111, 2959 (2007). 10.1021/jp066686k (Pubitemid 46384305)
7. M. Boronat, F. Illas, and A. Corma, J. Phys. Chem. A 113, 3750 (2009). 10.1021/jp808271y
8. A. Lyalin and T. Taketsugu, Faraday Discuss. 152, 185 (2011). 10.1039/c1fd00013f
9. B. Yang, X.-M. Cao, X.-Q. Gong, and P. Hu, Phys. Chem. Chem. Phys. 14, 3741 (2012). 10.1039/c2cp23755e
10. Z. Li, W.-P. Ding, G.-J. Kang, and Z.-X. Chen, Catal. Commun. 17, 164 (2012). 10.1016/j.catcom.2011.10.033
11. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
12. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
13. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
14. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
15. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
16. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
17. C. L. Fu and K. M. Ho, Phys. Rev. B 28, 5480 (1983). 10.1103/PhysRevB.28. 5480
18. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
19. D. Sheppard, R. Terrell, and G. Henkelman, J. Chem. Phys. 128, 134106 (2008). 10.1063/1.2841941 (Pubitemid 351506423)
20. G. Henkelman, A. Arnaldsson, and H. Jonsson, Comput. Mater. Sci. 36, 354 (2006). 10.1016/j.commatsci.2005.04.010 (Pubitemid 44382438)
21. E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman, J. Comput. Chem. 28, 899 (2007). 10.1002/jcc.20575 (Pubitemid 46491698)
22. W. Tang, E. Sanville, and G. Henkelman, J. Phys. Condens. Matter 21, 084204 (2009). 10.1088/0953-8984/21/8/084204
23. X.-M. Cao, R. Burch, C. Hardacre, and P. Hu, Catal. Today 165, 71 (2011). 10.1016/j.cattod.2010.12.056
24. See supplementary materials at http://dx.doi.org/10.1063/1.4771905 E-JCPSA6-137-018248 for the linear fitting of the energy barrier and H-H bond length in transition states.
25. Z. Li, Z.-X. Chen, G.-J. Kang, and X. He, Catal. Today 165, 25 (2011). 10.1016/j.cattod.2010.11.072