A comparative density functional theory study of the direct synthesis of H2O2 on Pd, Pt and Au surfaces

Catalysis Today

Volumn 160, Issue 1, 2011, Pages 242-248

  Todorovic, R ^a   Meyer, R J ^a  

^a 1120 Science and Engineering Offices   (United States)

Author keywords

Alloys; Density functional theory; Gold; Hydrogen; Hydrogen peroxide; Oxygen; Palladium

Indexed keywords

AU SURFACES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DIRECT SYNTHESIS; MODEL SURFACE; PD(1 1 1); PT(111); SELECTIVE FORMATION;

CERIUM ALLOYS; DESORPTION; DISSOCIATION; HYDROGEN; HYDROGEN PEROXIDE; HYDROGENATION; OXIDATION; OXYGEN; PALLADIUM; PALLADIUM ALLOYS; PLATINUM;

DENSITY FUNCTIONAL THEORY;

EID: 78951473312     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2010.07.011     Document Type: Article

References (32)

1. K.H. Buchel, H.H. Moretto, and P. Woditsch Industrial Inorganic Chemistry 2000 Wiley-VCH Weinheim
2. J.H. Lunsford J. Catal. 216 2003 455 460
3. L.W. Gosser, J.A.T. Schwartz, Catalytic process for making hydrogen peroxide from hydrogen and oxygen employing a bromide promoter, US, 1988.
4. B. Zhou, L.K. Lee, Catalyst and process for direct catalytic production of hydrogen peroxide, No. 6168775, US, 2001.
5. Q.S. Liu, J.C. Bauer, R.E. Schaak, and J.H. Lunsford Angew. Chem. Int. Ed. 47 2008 6221 6224
6. J.K. Edwards, B.E. Solsona, P. Landon, A.F. Carley, A. Herzing, C.J. Kiely, and G.J. Hutchings J. Catal. 236 2005 69 79
7. J.K. Edwards, B. Solsona, E.N.N.A.F. Carley, A.A. Herzing, C.J. Kiely, and G.J. Hutchings Science 323 2009 1037 1041
8. H.C. Ham, G.S. Hwang, J. Han, S.W. Nam, and T.H. Lim J. Phys. Chem. C 113 2009 12943 12945
9. K. Honkala, and K. Laasonen J. Chem. Phys. 115 2001 2297 2302
10. A. Staykov, T. Kamachi, T. Ishihara, and K. Yoshizawa J. Phys. Chem. C 112 2008 19501 19505
11. L. Barrio, P. Liu, J.A. Rodriguez, J.M. Campos-Martin, and J.L.G. Fierro J. Chem. Phys. 125 2006 164715
12. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169 11186
13. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15 50
14. D. Vanderbilt Phys. Rev. B 41 1990 7892 7895
15. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244 13249
16. E. Wu, S.J. Kennedy, E.M.A. Gray, and E.H. Kisi J. Phys.-Condens. Mater. 8 1996 2807 2813
17. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
18. G. Henkelman, B.P. Uberuaga, and H. Jonsson J. Chem. Phys. 113 2000 9901 9904
19. J. Jelic, and R.J. Meyer Catal. Today 136 2008 76 83
20. A. Eichler, F. Mittendorfer, and J. Hafner Phys. Rev. B 62 2000 4744 4755
21. W. Dong, and J. Hafner Phys. Rev. B 56 1997 15396 15403
22. B. Hammer, and J.K. Norskov Surf. Sci. 343 1995 211 220
23. J.R. Kitchin, J.K. Norskov, M.A. Barteau, and J.G. Chen J. Chem. Phys. 120 2004 10240 10246
24. B. Hammer, and J.K. Norskov Adv. Catal. 47 45 2000 71 129
25. J. Greeley, J.K. Norskov, and M. Mavrikakis Annu. Rev. Phys. Chem. 53 2002 319 348
26. R.A. Olsen, H.F. Busnengo, A. Salin, M.F. Somers, G.J. Kroes, and E.J. Baerends J. Chem. Phys. 116 2002 3841 3855
27. A. Pundt, and R. Kirchheim Ann. Rev. Mater. Res. 36 2006 555 608
28. D. Teschner, J. Borsodi, A. Wootsch, Z. Revay, M. Havecker, A. Knop-Gericke, S.D. Jackson, and R. Schlogl Science 320 2008 86 89
29. A. Borodzinski, and G.C. Bond Catal. Rev. Sci. Eng. 48 2006 91 144
30. M.P. Jigato, B. Coussens, and D.A. King J. Chem. Phys. 118 2003 5623 5634
31. D.W. O'Sullivan, M.Y. Lee, B.C. Noone, and B.G. Heikes J. Phys. Chem. 100 1996 3241 3247
32. M.J. Janik, C.D. Taylor, and M. Neurock Top. Catal. 46 2007 306 319