Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): Formation of an oxametallacycle

Journal of Physical Chemistry C

Volumn 112, Issue 4, 2008, Pages 1019-1027

  Kokalj, Anton ^a,b   Gava, Paola ^b   De Gironcoli, Stefano ^b   Baroni, Stefano ^b  

^a JO EF STEFAN INSTITUTE   (Slovenia)

^b INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; DENSITY FUNCTIONAL THEORY; EPOXIDATION; OXYGEN; SILVER;

ACTIVATED ADSORPTION; OXAMETALLACYCLES; SURFACE OXYGEN;

ETHYLENE;

EID: 39349094884     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0747961     Document Type: Article

References (57)

1. Barteau, M. A.; Madix, R. J. The Surface Reactivity of Silver: Oxidation Reactions. In The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis; King, D. A., Woodruff, D. P., Eds.; Elsevier: Amsterdam, 1982; Vol. 4.
2. Zaera, F. Chem. Rev. 1995, 95, 2651.
3. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. J. Phys. Chem. B 2006, 110, 367-376.
4. Medlin, J. W.; Barteau, M. A.; Vohs, J. M. J. Mol. Catal. A 2000, 163, 129.
5. Linie, S.; Barteau, M. A. J. Catal. 2003, 214, 200-212.
6. Linie, S.; Barteau, M. A. J. Am. Chem. Soc. 2003, 125, 4034.
7. Linie, S.; Piao, H.; Adib, K.; Barteau, M. A. Angew. Chem., Int. Ed. 2004, 43, 2918.
8. Klust, A.; Madix, R. J. Surf. Sci. 2006, 600, 2025.
9. Stegelmann, C.; Schiødt, N. C.; Campbell, C. T.; Stoltze, P. J. Catal. 2004, 221, 630.
10. Linic, S.; Medlin, J. W.; Barteau, M. A. Langmuir 2002, 18, 5197-5204.
11. Linie, S.; Barteau, M. A. J. Am. Chem. Soc. 2002, 124, 310.
12. Bocquet, M. L.; Michaelides, A.; Loffreda, D.; Sautet, P.; Alavi, A.; King, D. A. J. Am. Chem. Soc. 2003, 125, 5620.
13. Mavrikakis, M.; Doren, D. J.; Barteau, M. A. J. Phys. Chem. B 1998, 102, 394-399.
14. Jones, G. S.; Mavrikakis, M.; Barteau, M. A.; Vohs, J. M. J. Am. Chem. Soc. 1998, 120, 2196-3204.
15. Medlin, J. W.; Barteau, M. A. J. Phys. Chem. B 2001, 105, 10054.
16. Carlisle, G I.; King, D. A.; Bocquet, M.-L.; Cerdá, J.; Sautet, P. Phys. Rev. Lett. 2000, 84, 3899-3902.
17. Bocquet, M.-L.; Loffreda, D. J. Am. Chem. Soc. 2005, 127, 17207-17215.
18. Schnadt, J.; Michaelides, A.; Knudsen, J.; Vang, R. T.; Reuter, K.; Laegsgaard, E.; Scheffler, M.; Besenbacher, F. Phys. Rev. Lett. 2006, 96, 146101.
19. Schmid, M.; Reicho, A.; Stierle, A.; Costina, I.; Klikovits, J.; Kostelnik, P.; Dubay, O.; Kresse, G.; Gustafson, J.; Lundgren, E.; Andersen, J. N.; Dosch, H.; Varga, P. Phys. Rev. Lett. 2006, 96, 146102.
20. Gao, W.; Zhao, M.; Jiang, Q. J. Phys. Chem. C 2007, 111, 4042.
21. Rocca, M.; Savio, L.; Vattuone, L.; Burghaus, U.; Palomba, V.; Novelli, N.; de Mongeot, F. B.; Valbusa, U.; Gunnella, R.; Comelli, G.; Baraldi, A.; Lizzit, S.; Paolucci, G. Phys. Rev. B 2000, 61, 213.
22. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
23. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895.
24. Ultrasoft pseudopotentials (US PP) for H, C, and Ag were taken from the PWscf PseudoPotential Download Page: http://www.pwscf.org/pseudo.htm (files: H.pbe-rrkjus.UPF, Gpbe-rrkjus.UPF, and Ag.pbe-drrkjus.UPF). The US PP for oxygen is the one used in ref 57.
25. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616.
26. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
27. Baroni, S.; Dal Corso, A.; de Gironcoli, S.; Giannozzi, P.; Cavazzoni, C.; Ballabio, G.; Scandolo, S.; Chiarotti, G.; Focher, P.; Pasquarello, A.; Laasonen, K.; Trave, A.; Car, R.; Marzari, N.; Kokalj, A. "Quantum ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization", http://www.quantum-espresso.org/, 2005.
28. Kokalj, A. Comp. Mater. Sci. 2003, 28, 155 Code available from: http://www.xcrysden.org/.
29. Bonini, N.; Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Phys. Rev. B 2004, 69, 195401.
30. Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978.
31. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901.
32. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2002, 507-510, 62.
33. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. J. Phys. Chem. B 2002, 106, 9839.
34. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2004, 566-568, 1018.
35. Serafin, J. G.; Liu, A. C.; Seyedmonir, S. R. J. Mol. Catal. A 1998, 131, 157.
36. Kokalj, A.; Bonini, N.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2004, 566-568, 1107.
37. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2003, 532-535, 191.
38. Grant, R. B.; Lambert, R. M. J. Catal. 1985, 92, 364.
39. Stacchiola, D.; Wu, G.; Kaltchev, M.; Tysoe, W. J. Mol. Catal. A 2001, 167, 13.
40. Roberts, J. T.; Madix, R. J. J. Am. Chem. Soc. 1988, 110, 8540.
41. Lambert, R. M.; Williams, F. J.; Cropley, R. L.; Palermo, A. J. Mol. Catal. A 2005, 225, 27.
42. Werterer, S. M.; Lavrich, D. J.; Cummings, T.; Bernasek, S. L.; Scoles, G. J. Phys. Chem. B 1998, 102, 9266.
43. Zhdanov, V. P. Surf. Sci. Rep. 1991, 12, 183.
44. Baxter, R. J.; Hu, P. J. Chem. Phys. 2002, 116, 4379.
45. Xu, Y.; Greeley, J.; Mavrikakis, M. J. Am. Chem. Soc. 2005, 127, 12823.
46. Wang, Y.; Jia, L.; Wang, W.; Fan, K. J. Phys. Chem. B 2002, 106, 3662.
47. Nørskov, J. K.; Bligaard, T.; Logadottir, A.; Bahn, S.; Hansen, L. B.; Bollinger, M.; Bengaard, H.; Hammer, B.; Sljivancanin, Z.; Mavrikakis, M.; Xu, Y.; Dahl, S.; Jacobsen, C. J. H. J. Catal. 2002, 209, 275.
48. Varma, C. M.; Wilson, A. J. Phys. Rev. B 1980, 22, 3795-3804.
49. Somorjai, G. A. Introduction to surface chemistry and catalysis; John Willey & Sons, Inc.: New York, 1994.
50. Ethylene expoxidation is a kinetically favored reaction, because both ethylene epoxide (EO) and acetaldehyde (Ac) are formed in the branching reaction of OMC, but Ac is about 1 eV more stable than EO.
51. Bligaard, T.; Nørskov, J. K.; Dahl, S.; Matthiesen, J.; Christensen, G H.; Sehested, J. J. Catal. 2004, 224, 206.
52. Cipriani, G.; Loffreda, D.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2002, 501, 182-190.
53. Kokalj, A.; Gava, P.; de Gironcoli, S.; Baroni, S. submitted.
54. Stacchiola, D.; Wu, G.; Kaltchev, M.; Tysoe, W. Surf. Sci. 2001, 486, 9.
55. Jankowiak, J. T.; Barteau, M. A. J. Catal. 2005, 236, 366.
56. van den Hoek, P. J.; Baerends, E. J.; van Santen, R. A. J. Phys. Chem. 1989, 93, 6469-6475.
57. Dal Corso, A. Phys. Rev. B 2001, 64, 235118.