SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules

Applied Surface Science（2017）

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摘要

•A double-layer adsorption mechanisms based on DFT analysis are figured out for the adsorption of SeO2 on CaO surface.•The experimental results of FE-SEM, XPS, ICP-AES and XRD match up with the DFT analysis, which proves the double-layer adsorption mechanisms.•A complete adsorption process is established according to a double-layer adsorption mechanisms.

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关键词

Density functional theory,Experiment,Double-layer,SeO2,CaO

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