NO and NO2 adsorption on subsurface doped MgO (100) and BaO (100) surfaces. A density functional study
Applied Surface Science(2017)
摘要
•Subsurface doped BaO(100) and MgO(100) surfaces.•NO and NO2 adsorption on doped BaO(100) and MgO(100) surfaces.•Surface distortion produced by the doped improves the interaction with the surface.•NO and NO2 adsorption energies displayed good correlation with the transferred charge.
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关键词
BaO(100),MgO(100),DFT,Metal doped
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