Adsorption mechanism of As2O3 on metal oxides (CaO, γ-Al2O3, α-Fe2O3): A density functional theory study

Shilin Zhao,Yuchen Wang,Xingyu Xie,Xiaoshuo Liu,Yiren Liao,Hanzi Liu,Zhiqiang Sun

Applied Surface Science（2023）

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摘要

•As2O3 adsorption on CaO(001), γ-Al2O3(001) and α-Fe2O3(001) is mainly chemisorption.•The d-band center of Fe atom influence the adsorption reactivity significantly.•SO2 exhibits obvious competitive adsorption with As2O3 on CaO(001) surface.•As2O3 structure will change on SO2 pre-adsorbed γ-Al2O3(001) and α-Fe2O3(001).

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关键词

Arsenic removal,Metal oxides,Adsorption,SO2,Density functional theory

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