Adsorption of methanol and methoxy on NiAl(1 1 0) and Ni3Al(1 1 1): A DFT study

Surface Science

Volumn 603, Issue 16, 2009, Pages 2378-2386

  Borck, Øyvind ^a   Svenum, Ingeborg Helene ^a   Borg, Anne ^a  

^a NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

Adsorption; Bimetallic alloys; Core level shift; Density functional calculations; Methanol; NiAl

Indexed keywords

ADSORPTION GEOMETRIES; AL(1 1 1); BIMETALLIC ALLOYS; BINDING ENERGY SHIFTS; BRIDGE SITES; CORE LEVEL SHIFT; CORE LEVEL SHIFTS; DENSITY FUNCTIONAL CALCULATIONS; DFT STUDY; HIGH RESOLUTION PHOTOELECTRON SPECTROSCOPY; HOLLOW SITES; METHOXY; NIAL; OXYGEN ATOM; SURFACE NORMALS;

ADSORPTION; ALUMINUM; ATOMS; BINDING ENERGY; METHANOL; NICKEL; OXYGEN; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 68149083086     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.05.034     Document Type: Article

References (68)

1. Taub A.I., and Fleischer R.L. Science 243 (1989) 616
2. Davis H.L., and Noonan J.R. Phys. Rev. Lett. 54 (1985) 566
3. Yalisove S.M., and Graham W.R. Surf. Sci. 183 (1987) 556
4. Mullins D.R., and Overbury S.H. Surf. Sci. 199 (1988) 141
5. Noonan J.R., and Davis H.L. Science 234 (1986) 310
6. Lui S.-C., Kang M.H., Mele E.J., Plummer E.W., and Zehner D.M. Phys. Rev. B 39 (1989) 13149
7. Mostoller M., Nicklow R.M., Zehner D.M., Lui S.-C., Mundenar J.M., and Plummer E.W. Phys. Rev. B 40 (1989) 2856
8. Lui S.-C., Davenport J.W., Plummer E.W., Zehner D.M., and Fernando G.W. Phys. Rev. B 42 (1990) 1582
9. Hanbicki A., Davis H.L., Baddorf A.P., Poker D.B., and Plummer E.W. Surf. Sci. 365 (1996) L639
10. Højrup Hansen K., Gottschalck J., Petersen L., Hammer B., Lægsgaard E., Besenbacher F., and Stensgaard I. Phys. Rev. B 63 (2001) 115421
11. Saida M., Horikawa K., Sato T., Yamamoto S., and Sasaki M. Surf. Sci. 600 (2006) L139
12. Sondericker D., Jona F., and Marcus P.M. Phys. Rev. B 34 (1986) 6770
13. Bikondoa O., Castro G.R., Torrelles X., Wendler F., and Moritz W. Phys. Rev. B 72 (2005) 195430
14. Jurczyszyn L., Krupski A., Degen S., Pieczyrak B., Kralj M., Becker C., and Wandelt K. Phys. Rev. B 76 (2007) 045101
15. Vesselli E., Bianchettin L., Baraldi A., Sala A., Comelli G., Lizzit S., Petaccia L., and de Gironcoli S. J. Phys.: Condens. Matter 20 (2008) 195223
16. Hanbicki A.T., Baddorf A.P., Plummer E.W., Hammer B., and Scheffler M. Surf. Sci. 331-333 (1995) 811
17. Konôpka M., Štich I., and Terakura K. Phys. Rev. B 65 (2002) 125418
18. Riviére P., Busnengo H.F., and Marti{dotless}́n F. J. Chem. Phys. 121 (2004) 751
19. Lozovoi A.Y., Alavi A., and Finnis M.W. Phys. Rev. Lett. 85 (2000) 610
20. Carling K.M., Glover W., Gunaydin H., Mitchell T.A., and Carter E.A. Surf. Sci. 600 (2006) 2079
21. Hammer B., and Scheffler M. Phys. Rev. Lett. 74 (1995) 3487
22. Bihlmayer G., Eibler R., and Podloucky R. Surf. Sci. 402-404 (1998) 794
23. Sein Jr. L.T., and Jansen S.A. J. Catal. 196 (2000) 207
24. Neubauer R., Whelan C.M., Denecke R., and Steinrück H.-P. Surf. Sci. 507-510 (2002) 832
25. Bare S.R., Stroscio J.A., and Ho W. Surf. Sci. 150 (1985) 399
26. Russell Jr. J.N., Chorkendorff I., and Yates Jr. J.T. Surf. Sci. 183 (1987) 316
27. Sardar S.A., Syed J.A., Tanaka K., Netzer F.P., and Ramsey M.G. Surf. Sci. 519 (2002) 218
28. Sheu B.-R., and Strongin D.R. J. Catal. 154 (1995) 379
29. Sheu B.-R., Chateurvedi S., and Strongin D.R. J. Phys. Chem. 98 (1994) 10258
30. Chaturvedi S., and Strongin D.R. J. Phys. Chem. B 102 (1998) 2970
31. Svenum I.-H., Borck Ø., Schulte K., Walle L.E., and Borg A. Surf. Sci. 603 (2009) 2370
32. Zai{dotless}̌tsev A.L., Detraux F., Pleskachevskiǐ Yu.M., and Gonze X. Phys. Solid State 45 (2003) 2218
33. Remediakis I.N., Abild-Pedersen F., and Nørskov J.K. J. Phys. Chem. B 108 (2004) 14535
34. Greeley J., and Mavrikakis M. J. Am. Chem. Soc. 124 (2002) 7193
35. Schennach R., Eichler A., and Rendulic K.D. J. Phys. Chem. B 107 (2003) 2552
36. Koch H.P., Krenn G., Bako I., and Schennach R. J. Chem. Phys. 122 (2005) 244720
37. Sakong S., and Groß A. J. Catal. 231 (2005) 420
38. Wang G.-C., Zhou Y.-H., and Nakamura J. J. Chem. Phys. 122 (2005) 044707
39. Zhou Y.-H., Lv P.-H., and Wang G.-C. J. Mol. Catal. A: Chem. 258 (2006) 203
40. Chen W.-K., Liu S.-H., Cao M.-J., Yan Q.-G., and Lu C.-H. J. Mol. Struct.: Theochem 770 (2006) 87
41. Pehlke E., and Scheffler M. Phys. Rev. Lett. 71 (1993) 2338
42. Andersen J.N., and Almbladh C.-O. J. Phys.: Condens. Matter 13 (2001) 11267
43. Birgersson M., Almbladh C.-O., Borg M., and Andersen J.N. Phys. Rev. B 67 (2003) 045402
44. Borg M., Birgersson M., Smedh M., Mikkelsen A., Adams D.L., Nyholm R., Almbladh C.-O., and Andersen J.N. Phys. Rev. B 69 (2004) 235418
45. Stierle A., Tieg C., Dosch H., Formoso V., Lundgren E., Andersen J.N., Köhler L., and Kresse G. Surf. Sci. 529 (2003) L263
46. The DACAPO code can be downloaded at .
47. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
48. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
49. Taylor A., and Doyle N.J. J. Appl. Cryst. 5 (1972) 201
50. Mohan Rao P.V., Suryanarayana S.V., Satyanarayana Murthy K., and Nagender Naidu S.V. J. Phys.: Condens. Matter 1 (1989) 5357
51. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
52. Neugebauer J., and Scheffler M. Phys. Rev. B 46 (1992) 16067
53. Bengtsson L. Phys. Rev. B 59 (1999) 12301
54. Press W., Flannery B., Teukolsky S.A., and Vetterling W.T. Numerical Recipes in Fortran. second ed. (1992), Cambridge University Press
55. Miracle D.B. Acta. Metall. Mater. 41 (1993) 649
56. Chen S.P., Voter A.F., and Srolovitz D.J. Phys. Rev. Lett. 57 (1986) 1308
57. Michaelides A., Ranea V.A., de Andres P.L., and King D.A. Phys. Rev. B 69 (2004) 075409
58. Michaelides A., Ranea V.A., de Andres P.L., and King D.A. Phys. Rev. Lett. 90 (2003) 216102
59. Michaelides A. Appl. Phys. A 85 (2006) 415
60. Rolke J., Zheng Y., Brion C.E., Shi Z., Wolfe S., and Davidson E.R. Chem. Phys. 244 (1999) 1
61. Schaff O., Hess G., Fritzsche V., Fernandez V., Schindler K.-M., Theobald A., Hofmann Ph., Bradshaw A.M., Davis R., and Woodruff D.P. Surf. Sci. 331-333 (1995) 201
62. Kerkar M., Hayden A.B., Woodruff D.P., Kadowala M., and Jones R.G. J. Phys.: Condens. Matter 4 (1992) 5043
63. Jackels C.F. J. Chem. Phys. 82 (1985) 311
64. I.-H. Svenum et al., unpublished.
65. Kresse G., and Hafner J. Surf. Sci. 459 (2000) 287
66. Head J.D., Kairys V., and Shi Y. J. Mol. Struct.: Theochem 464 (1999) 153
67. Wyckoff R.W.G. Crystal Structures. second ed (1964), Interscience, New York
68. Berg C., Raaen S., Borg A., Andersen J.N., Lundgren E., and Nyholm R. Phys. Rev. B 47 (1993) 13063