Monte Carlo modeling of O2 adsorption kinetics on unreconstructed fcc(1 0 0) surfaces of metals using UBI-QEP coverage-dependent energetics

Surface Science

Volumn 555, Issue 1-3, 2004, Pages 20-42

  Baranov, Sergey P ^a   Abramova, Ludmila A ^b   Zeigarnik, Andrew V ^b   Shustorovich, Evgeny ^c  

^a LEBEDEV PHYSICAL INSTITUTE   (Russian Federation)

^b N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^c Amer Sci Mat Technologies Inc   (United States)

Author keywords

Atom solid interactions; Chemisorption; Models of surface chemical reactions; Monte Carlo simulations

Indexed keywords

ACTIVATION ANALYSIS; BINDING ENERGY; CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DIFFUSION IN GASES; DISSOCIATION; GAS ADSORPTION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OXYGEN; PROBABILITY; REACTION KINETICS;

ATOM-SOLID INTERACTIONS; MODEL OF SURFACE CHEMICAL REACTIONS;

SURFACE REACTIONS;

EID: 1842527504     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2004.02.026     Document Type: Article

References (59)

1. Brundle C.R., Behm J., Barker J.A. J. Vac. Sci. Technol. A. 2:1984;1038.
2. Hansen E.W., Neurock M. Surf. Sci. 464:2000;91.
3. Hansen E.W., Neurock M. Surf. Sci. 441:1999;410.
4. Salanov A.N., Bibin V.N. Surf. Sci. 441:1999;399.
5. Salanov A.N., Bibin V.N., Yakushko V.T. J. Mol. Catal. A: Chem. 158:2000;367.
6. Vattuone L., Yeo Y.Y., King D.A. J. Chem. Phys. 104:1996;8096.
7. Kopatzki E., Behm R.J. Surf. Sci. 245:1991;255.
8. Shustorovich E. Adv. Catal. 37:1990;101.
9. Shustorovich E. Surf. Sci. Rep. 6:1986;1.
10. Shustorovich E., Sellers H. Surf. Sci. Rep. 31:1998;1.
11. Sellers H., Shustorovich E. Surf. Sci. 504:2002;167.
12. Shustorovich E. Surf. Sci. 163:1985;L645.
13. Zeigarnik A.V., Abramova L.A., Baranov S.P., Shustorovich E. Surf. Sci. 541:2003;76.
14. Yamagishi S., Jenkins S.J., King D.A. Surf. Sci. 534:2003;12.
15. Zheng G., Altman E.I. Surf. Sci. 504:2002;253.
16. Chang S.-L., Thiel P.A. J. Chem. Phys. 88:1988;2071.
17. Chang S.-L., Thiel P.A., Ewans J.W. Surf. Sci. 205:1988;117.
18. Loffreda D., Dal Corso A., Baroni S., Savio L., Vattuone L., Rocca M. Surf. Sci. 530:2003;26.
19. Cipriani G., Loffreda D., Dal Corso A., de Gironcoli S., Baroni S. Surf. Sci. 501:2002;182.
20. Rocca M., Savio L., Vattuone L., Burghaus U., Palomba V., Novelli N., Buatier de Mongeot F., Valbusa U., Gunnella R., Comelli G., Baraldi A., Lizzit S., Paolucci G. Phys. Rev. B. 61:2000;213.
21. Ares Fang C.S. Surf. Sci. Lett. 253:1990;L291.
22. Mercer J.R., Finetti P., Leibsle F.M., R, McGrath, Dhanak V.R., Baraldi A., Prince K.C., Rosei R. Surf. Sci. 352:1996;173.
23. Baraldi A., Dhanak V.R., Comelli G., Prince K.C., Rosei R. Phys. Rev. B. 56:1997;10511.
24. Baraldi A., Cerdá J., Martýn-Gago J.A., Comelli G., Lizzit S., Paolucci G., Rosei R. Phys. Rev. Lett. 82:1999;4874. and references therein.
25. Alfe D., de Gironcoli S., Baroni S. Surf. Sci. 410:1998;151.
26. Kittel M., Polcik M., Terborg R., Hoeft J.-T., Baumgartel P., Bradshaw A.M., Toomes R.L., Kang J.-H., Woodruff D.P., Pascal M., Lamont C.L.A., Rotenberg E. Surf. Sci. 470:2001;311.
27. Leibsle F.M. Surf. Sci. 337:1995;51.
28. Zeng H.C., McFarlane R.A., Mitchell K.A.R. Surf. Sci. 208:1998;L571.
29. Tanaka K., Fujita T., Okawa Y. Surf. Sci. 410:1998;L407.
30. Fujita T., Okawa Y., Matsumoto Y., Tanaka K. Phys. Rev. B. 54:1996;2167.
31. Wuttig M., Franchy R., Ibach H. J. Vac. Sci. Technol. A. 7:1989;1922.
32. Woll Ch., Wilson R.J., Chiang S., Zeng H.C., Mitchell K.A.R. Phys. Rev. B. 42:1990;11926.
33. Demuth J.E., DiNardo N.J., Cargill G.S. III Phys. Rev. Lett. 50:1983;1373.
34. Stuckless J.T., Wartnaby C.E., Al-Saraf N., Dixon-Warren St.J.B., Kovar M., King D.A. J. Chem. Phys. 106:1997;2012.
35. Zeigarnik A.V., Abramova L.A., Baranov S.P. Kinet. Catal. 44:2003;141.
36. Stipe B.C., Rezaei M.A., Ho W. J. Chem. Phys. 107:1997;6443.
37. Rose M.K., Borg A., Dunphy J.C., Mitsui T., Ogletree D.F., Salmeron M. Surf. Sci. 547:2003;162.
38. Gajdoş M., Eichler A., Hafner J. Surf. Sci. 531:2003;272.
39. Eichler A., Hafner J. Phys. Rev. Lett. 79:1997;4481.
40. Walter E.J., Lewis S.P., Rappe A.M. J. Chem. Phys. 113:2000;4388.
41. Xu Y., Mavrikakis M. Surf. Sci. 494:2001;131.
42. Xu Y., Mavrikakis M. Surf. Sci. 538:2003;219.
43. Dean J.A. Lange's Handbook of Chemistry. 15th ed. 1992;McGraw-Hill, New York.
44. Barth J.V. Surf. Sci. Rep. 40:2000;75.
45. Shustorovich E. Surf. Sci. 175:1986;561.
46. A.V. Zeigarnik, L.A. Abramova, S.P. Baranov, E. Shustorovich, Surf. Sci., submitted.
47. Campbell C.T., Sun Y.-K., Weinberg W.H. Chem. Phys. Lett. 179:1991;53.
48. Baetzold R.C., Somorjai G.A. J. Catal. 45:1976;94.
49. Zhdanov V.P. Elementary Physicochemical Processes on Solid Surfaces. 1991;Plenum Press, New York.
50. Krylov O.V., Kislyuk M.Yu., Shub B.R., Gezalov A.A., Maksimova N.D., Rufov Yu.N. Kinet. Katal. 13:1972;598.
51. Gislason J., Sellers H. Surf. Sci. 385:1997;77.
52. Ertl G. J. Mol. Catal. A: Chem. 182/183:2002;5.
53. Wintterlin J., Schuster R., Ertl G. Phys. Rev. Lett. 77:1996;123.
54. Stcukless J.T., Wartnaby C.E., Al-Sarraf N., Dixon-Warren St.J.B., Kovar M., King D.A. J. Chem. Phys. 106:1997;2012.
55. Griffiths K., Jackman T.E., Davies T.A., Norton P.R. Surf. Sci. 138:1984;113.
56. Norton P.R., Binder P.E., Griffiths K. J. Vac. Sci. Technol. A. 2:1984;1028.
57. Ritz G., Schmid M., Varga P., Borg A., Rø nning M. Phys. Rev. B. 56:1997;10518. and references therein.
58. Latkin E.I., Elokhin V.I., Gorodetskii V.V. J. Mol. Catal. A: Chem. 166:2001;23.
59. Shustorovich E. Russ. J. Phys. Chem. 68:1994;1996.