| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5423764 | Surface Science | 2009 | 9 Pages |
Abstract
The properties of the Pt6/BaO(1Â 0Â 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(1Â 0Â 0) interface showed that the NO molecule prefers to be bound to the Pt atom of the supported Pt cluster with its N-moiety.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Zongxian Yang, Dongwei Ma,