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Citation: YANG Zong-Xian, YU Xiao-Hu, MA Dong-Wei. Adsorption and Diffusion of Oxygen Atomon Pt₃Ni(111) Surface with Pt-Skin[J]. Acta Physico-Chimica Sinica, ;2009, 25(11): 2329-2335. doi: 10.3866/PKU.WHXB20091034 shu

Adsorption and Diffusion of Oxygen Atomon Pt₃Ni(111) Surface with Pt-Skin

1.
College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China

Received Date: 15 May 2009
Available Online: 9 September 2009

The adsorption and diffusion properties of O atoms on the surface of Pt3Ni(111) with a Pt skin [denoted as“Pt-skin-Pt3Ni(111)”] were studied by the first-principles method based on the density functional theory (DFT). Special attention was paid to the diffusion properties of the adsorbed oxygen on the Pt-skin-Pt3Ni(111) surface as this is important in understanding the high activity of the Pt-skin-Pt3Ni(111) catalyst. We found that O atoms prefered fcc binding sites. Ni atoms in the Pt3Ni catalyst drastically influence the electronic configuration of the system and therefore the binding of oxygen atoms. Nudged elastic band (NEB) calculations were used to determine the diffusion barrier of oxygen atoms on the surface, providing a possible explanation for the distinct catalytic activity of the Pt-skin-Pt3Ni(111) catalyst.
- Density functional theory,
- Oxygen atom,
- Diffusion,
- Pt-skin,
- Pt3Ni(111) surface
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沈阳化工大学材料科学与工程学院沈阳 110142

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Adsorption and Diffusion of Oxygen Atomon Pt3Ni(111) Surface with Pt-Skin

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通讯作者: 陈斌, bchen63@163.com

Adsorption and Diffusion of Oxygen Atomon Pt₃Ni(111) Surface with Pt-Skin