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Abstract

The adsorption and the diffusion of oxygen on the Pt (111) surface and subsurface are basic issues to understand oxidation and corrosion, which are investigated based on the density functional theory and the periodic slab model. The absorption structure is analyzed through scanning tunneling microscopy (STM) image. The diffusion processes of oxygen atoms on Pt (111) surface and subsurface are discussed in detail using the CI-NEB method. The results show that the diffusion of oxygen atoms over Pt (111) surface is easier than the diffusion into the subsurface, which is mainly because the diffusion of the subsurface needs to go through a layer of Pt atoms and must overcome a certain energy barrier. Transition metal Pt is indicated to have a strong antioxidant activity.

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Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002),the Science-Technology Founda- tion of Guizhou province of China (Grant Nos. LKS[2009]06, [2010]2146, [2010] 2137), and the Scientific Research Foundation for Doctors of Guizhou Normal University.

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Vol. 61, Issue 7 - 2012-04-05

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