The properties of the Pt6/BaO(1 0 0) interface and NO adsorption at the interface |
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| Authors: | Zongxian Yang Dongwei Ma |
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| Institution: | aCollege of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, People’s Republic of China;bHenan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, People’s Republic of China |
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| Abstract: | The properties of the Pt6/BaO(1 0 0) interface and NO adsorption at the interface are studied using the first-principles methods based on density functional theory. It is found that strong interaction between Pt atoms and surface O atoms is responsible for the stability of the interface. The interaction of NO gas molecule and the Pt6/BaO(1 0 0) interface showed that the NO molecule prefers to be bound to the Pt atom of the supported Pt cluster with its N-moiety. |
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| Keywords: | Density functional theory NO Adsorption Pt6/BaO(1 0 0) |
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