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Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study |
| Yang Yu(杨宇)† |
| Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
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Abstract Using first-principles calculations, we systematically study the influence of Pb adatom on the adsorption and the dissociation of oxygen molecules on Pb(111) surface, to explore the effect of a point defect on the oxidation of the Pb(111) surface. We find that when an oxygen molecule is adsorbed near an adatom on the Pb surface, the molecule will be dissociated without any obvious barriers, and the dissociated O atoms bond with both the adatom and the surface Pb atoms. The adsorption energy in this situation is much larger than that on a clean Pb surface. Besides, for an adsorbed oxygen molecule on a clean Pb surface, a diffusing Pb adatom can also change its adsorption state and enlarge the adsorption energy for O, but it does not make the oxygen molecule dissociated. And in this situation, there is a molecule-like PbO2 cluster formed on the Pb surface.
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Received: 02 February 2010
Revised: 09 June 2010
Accepted manuscript online:
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PACS:
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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68.43.Mn
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(Adsorption kinetics ?)
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71.15.-m
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(Methods of electronic structure calculations)
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71.20.Gj
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(Other metals and alloys)
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82.65.+r
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(Surface and interface chemistry; heterogeneous catalysis at surfaces)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10904004). |
Cite this article:
Yang Yu(杨宇) Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study 2010 Chin. Phys. B 19 108201
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| [1] |
Darling G and Holloway S 1995 Rep. Prog. Phys. 58 1595
|
| [2] |
Li Y F, Yang Y, Sun B, Song H Z, Wei Y H and Zhang P 2010 Chin. Phys. B 19 058201
|
| [3] |
Henrich V E and Cox P A 1994 The Surface Science of Metal Oxides (Cambridge: Cambridge University Press)
|
| [4] |
Deng H Q, Hu W Y, Li W X and Zeng Z H 2006 Acta Phys. Sin. bf 55 3157 (in Chinese)
|
| [5] |
Chen Z G, Huang Z G, Wu Q Y, Xu G G and Zhang J M 2009 Acta Phys. Sin. 58 1924 (in Chinese)
|
| [6] |
Thürmer K, Reutt-Robey J E and Williams E D 2001 Phys. Rev. Lett. 87 186102
|
| [7] |
Upton M H, Wei C M, Chou M Y, Miller T and Chiang T C 2004 Phys. Rev. Lett. 93 026802
|
| [8] |
Lin H Y, Chiu Y P, Huang L W, Chen Y W, Fu T Y, Chang C S and Tsong T T 2005 Phys. Rev. Lett. 94 136101
|
| [9] |
Feibelman P J 2000 Phys. Rev. B 62 17020
|
| [10] |
Wei C M and Chou M Y 2002 Phys. Rev. B 66 233408
|
| [11] |
Milun M, Pervan P and Woodruff D P 2002 Rep. Prog. Phys. 65 99
|
| [12] |
Menzel A, Kammler M, Conrad E H, Yeh V, Hupalo M and Tringides M C 2003 Phys. Rev. B 67 165314
|
| [13] |
Th"urmer K, Williams E and Robey J R 2002 Science 297 2033
|
| [14] |
Ma X C, Jiang P, Qi Y, Jia J F, Yang Y, Duan W H, Li W X, Bao X H, Zhang S B and Xue Q K 2007 Proc. Nat. Acad. Sci. USA 104 9204
|
| [15] |
Jiang C S, Li S C, Yu H B, Eom D, Wang X D, Ebert P, Jia J F, Xue Q K and Shih C K 2004 Phys. Rev. Lett. 92 106104
|
| [16] |
Chan T L, Wang C Z, Hupalo M, Tringides M C and Ho K M 2006 Phys. Rev. Lett. 96 226102
|
| [17] |
Campbell C T 1997 Surf. Sci. Rep. 27 1
|
| [18] |
Henry C R 1998 Surf. Sci. Rep. 31 235
|
| [19] |
Cao J X and Lu Z H 2008 Chin. Phys. B 17 3336
|
| [20] |
Batzill M, Beck D E and Koela B E 2001 Appl. Phys. Lett. 78 2766
|
| [21] |
Schoiswohl J, Kresse G, Surnev S, Sock M, Ramsey M G and Netzer F P 2004 Phys. Rev. Lett. 92 206103
|
| [22] |
Schoiswohl J, Surnev S, Sock M, Ramsey M G, Kresse G and Netzer F P 2004 Angew. Chem. Int. Ed. 43 5546
|
| [23] |
Song Z, Hrbek J and Osgood R 2005 Nano Lett. 5 1327
|
| [24] |
Arribas E F, Biener J, Friend C M and Madix R J 2005 Surf. Sci. 591 1
|
| [25] |
Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169 and references therein
|
| [26] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
| [27] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
| [28] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
| [29] |
Wyckoff R W G 1965 Crystal Structures (New York: Wiley-Interscience)
|
| [30] |
Huber K P and Herzberg G 1979 Constants of Diatomic Molecules (New York: Van Nostrand)
|
| [31] |
Yang Y, Zhou G, Wu J, Duan W H, Xue Q K, Gu B L, Jiang P, Ma X C and Zhang S B 2008 J. Chem. Phys. 128 164705
|
| [32] |
Electron localization function (ELF) ranges from 0 and 1. In a structural complex, it provides a good description of the polycentric bonding as a function of the real-space coordinates. Generally speaking, a higher ELF implies a lower Pauli kinetic energy, which corresponds to having localized covalent bonds or lone electron pairs (ELF = 1 would correspond to a perfect localization). For more details, see Becke A D and and Edgecombe K E 1990 J. Chem. Phys. 92 5397
|
| [33] |
Noury S, Colonna F, Savin A and Silvi B 1998 it J. Mol. Struct. 450 59
|
| [34] |
Norskov J K 1993 Rep. Prog. Phys. 53 1253
|
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