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First-principles study of adsorption mechanism of NH3 on different ZnO surfaces on organics photocatalytic degradation purpose

Bei Sun,Xiaopeng Yang,Duo Zhao,Liqiang Zhang

Computational Materials Science（2018）

Cited 14|Views12
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Abstract
•The best adsorption surface (100) of ZnO is found for organics photocatalytic degradation.•The adsorption and photocatalytic degradation mechanisms of NH3 are proposed.•(001) O-terminated surface of ZnO is the easiest grow direction in water environment.
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Key words
Photocatalysis,Surface adsorption,Density functional theory
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