The properties of the Pt6/BaO(1Â 0Â 0) interface and NO adsorption at the interface

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.