Formation of hydrogen peroxide from H2 and O2 over a neutral gold trimer: A DFT study

Journal of Catalysis

Volumn 225, Issue 1, 2004, Pages 69-77

  Wells Jr , David H ^a   Delgass, W Nicholas ^a   Thomson, Kendall T ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

Au; Au cluster catalysis; Density functional theory; DFT; Epoxidation; Gold; Hydrogen peroxide

Indexed keywords

GOLD; HYDROGEN; HYDROGEN PEROXIDE; OXYGEN;

ADSORPTION; ARTICLE; CALCULATION; CATALYSIS; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; DESORPTION; ENERGY; EPOXIDATION; GEOMETRY; MOLECULAR INTERACTION; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 2542475093     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2004.03.028     Document Type: Article

References (57)

1. Li G., Wang X., Yan H., Liu Y., Liu X. Appl. Catal. A. 236:2002;1-2
2. Bordiga S., Damin A., Bonino F., Zecchina A., Spanò G., Rivetti F., Bolis V., Prestipino C., Lamberti C. J. Phys. Chem. B. 106:2002;9892
3. Nijhuis T.A., Huizinga B.J., Makkee M., Moulijn J.A. Ind. Eng. Chem. Res. 38:1999;884
4. Bhaumik A., Tatsumi T. J. Catal. 182:1999;349
5. Hasegawa Y., Ayame A. Catal. Today. 71:2001;177
6. Henry P.F., Weller M.T., Wilson C.C. J. Phys. Chem. B. 105:2001;7452
7. Duprey E., Beaunier P., Springuel-Huet M.-A., Bozon-Verduraz F., Fraissard J., Manoli J.-M., Brégeault J.-M. J. Catal. 165:1997;22
8. Karlsen E., Schöffel K. Catal. Today. 32:1996;107
9. Qi C., Akita T., Okumura M., Haruta M. Appl. Catal. A. 218:2001;81
10. Ricchiardi G., Damin A., Bordiga S., Lamberti C., Spanö G., Rivetti F., Zecchina A. J. Am. Chem. Soc. 123:2001;11409
11. Khouw C.B., Dartt C.B., Labinger J.A., Davis M.E. J. Catal. 149:(1):1994;195
12. Meiers R., Dingerdissen U., Holderich W.F. J. Catal. 176:(2):1998;376
13. Guo X.-W., Wang X.-S., Lui M., Li G., Chen Y., Xiu J., Zhuang J., Zhang W., Bao X.-H. Catal. Lett. 81:(1-2):2002;125
14. Chaudhari K., Srinivas D., Ratnasamy P. J. Catal. 203:(1):2001;25
15. Bhaumik A., Tatsumi T. J. Catal. 176:(2):1998;305
16. Laufer W., Meiers R., Holderich W. J. Mol. Catal. A: Chem. 141:(1-3):1999;215
17. van der Pol A.J.H.P., Verduyn A.J., van Hooff J.H.C. Appl. Catal. A. 92:(2):1992;113
18. Tuel A., Taarit Y.B. Appl. Catal. A. 110:(1):1994;137
19. Drago R.S., Dias S.C., McGilvray J.M., Mateus A.L.M.L. J. Phys. Chem. B. 102:1998;1508
20. M. Taramasso, G. Perego, B. Notari, Patent 4,410,501 (1983)
21. Hayashi T., Tanaka K., Haruta M. J. Catal. 178:(2):1998;566
22. Fu Q., Saltsberg H., Flyzani-Stephanopoulos M. Science. 301:2003;935
23. Guzman J., Gates B.C. J. Phys. Chem. B. 106:2002;7659
24. Guzman J., Gates B.C. J. Am. Chem. Soc. 126:2004;2672
25. Mavrikakis M., Stoltze P., Nørskov J.K. Catal. Lett. 64:(2-4):2000;101
26. Cox D.M., Brickman R., Creegan K., Kaldor A. Z. Phys. D. 19:1991;353
27. Landon P., Collier P.J., Papworth A.J., Kiely C.J., Hutchings G.J. Chem. Commun. 2002:2002;2058
28. Sivadinarayana C., Choudhary T.V., Daemen L.L., Eckert J., Goodman D.W. J. Am. Chem. Soc. 2003
29. Clerici M.G., Bellussi G., Romano U. J. Catal. 129:1991;159
30. Bellussi G., Carati A., Clerici M.G., Maddinelli G., Millini R. J. Catal. 133:1992;220
31. Clerici M.G., Ingallina P. J. Catal. 140:1993;71
32. Sinclair P.E., Catlow C.R.A. J. Phys. Chem. B. 103:1999;1084
33. Sinclair P.E., Sankar G., Catlow C.R.A., Thomas J.M., Maschmeyer T. J. Phys. Chem. B. 101:1997;4232
34. Munakata H., Oumi Y., Miyamoto A. J. Phys. Chem. B. 105:2001;3493
35. Wells D.H. Jr., David H., Delgass W.N., Thomson K.T. J. Am. Chem. Soc. 126:2004;2956
36. Lamberti C., Bordiga S., Zecchina A., Artioli G., Marra G.L., Spanò G. J. Am. Chem. Soc. 123:2001;2204
37. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G. Jr., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., Pople J.A. Gaussian98. 1998
38. Becke A.D. Phys. Rev. A. 38:1988;3098
39. Burke K., Perdew J.P., Wang Y. Dobson J.F., Vignale G., Das M.P. Electronic Density Functional Theory: Recent Progress and New Directions. 1998;Plenum, New York
40. Perdew J.P., Burke K., Wang Y. Phys. Rev. B. 54:(23):1996;16533
41. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992
42. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 48:1993
43. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;270
44. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299
45. Dunning J.T.H., Hay P.J. Schaefer I.H.F. Modern Theoretical Chemistry. 1976;Plenum, New York. vol. 3
46. Redfern P.C., Blaudeau J.-P., Curtiss L.A. J. Phys. Chem. A. 101:1997;8701
47. Wells D.H., Delgass W.N., Thomson K.T. J. Chem. Phys. 117:(23):2002;10597
48. Peng C., Schlegel H.B. Israel J. Chem. 33:1993;449
49. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1
50. Bravo-Pérez G., Garzón I.L., Novaro O. J. Mol. Struct. (Theochem). 493:1999;225
51. Grönbeck H., Andreoni W. Chem. Phys. 262:2000;1
52. Yoon B., Häkkinen H., Landman U. J. Phys. Chem. A. 107:2003;4066
53. Okumura M., Kitagawa Y., Haruta M., Yamaguchi K. Chem. Phys. Lett. 346:2001;163
54. Mills G., Gordon M.S., Metiu H. Chem. Phys. Lett. 359:2002;493
55. Ardon M. Oxygen - Elementary Forms and Hydrogen Peroxide. 1965;Benjamin, New York
56. A. Kuperman, US Patent 6,255,499 (2001)
57. N. Yap, R.P. Andres, W.N. Delgass, submitted