The properties of the Pt_6/BaO(100) interface and NO adsorption at the interface

Zongxian Yang; Dongwei Ma

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The properties of the Pt_6/BaO(100) interface and NO adsorption at the interface

机译：Pt_6 / BaO（100）界面的性质和该界面上的NO吸附

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摘要

The properties of the Pt_6/Ba0(100) 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 Pt_6/Ba0(100) interface showed that the NO molecule prefers to be bound to the Pt atom of the supported Pt cluster with its N-moiety.

机译：基于密度泛函理论的第一性原理研究了Pt_6 / Ba0（100）界面的性质和界面处的NO吸附。发现Pt原子与表面O原子之间的强相互作用是界面稳定性的原因。 NO气体分子与Pt_6 / Ba0（100）界面的相互作用表明，NO分子更倾向于以其N部分与负载的Pt簇的Pt原子结合。

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来源
《Surface Science》 |2009年第16期|2413-2421|共9页
作者
Zongxian Yang; Dongwei Ma;
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作者单位

College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, People's Republic of China Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, People's Republic of China;

College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, People's Republic of China;

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正文语种 eng
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关键词
density functional theory; NO; adsorption; Pt_6/BaO(100);

机译：密度泛函理论;没有;吸附Pt_6 / BaO（100）;

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The properties of the Pt_6/BaO(100) interface and NO adsorption at the interface

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