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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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