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A comprehensive exploration about the effects of O2, SO2 and NO on As2O3 adsorption over Cu/γ-Al2O3 SCR catalyst: A DFT study
Chemical Engineering Science  (IF4.311),  Pub Date : 2021-11-11, DOI: 10.1016/j.ces.2021.117260
Jiaying Xing, Chunbo Wang, Yulin Huang, Shun Li, Yue Zhang

Identifying the mechanisms by which gas components influence arsenic deposition over a SCR catalyst is an important issue to protect the catalyst from arsenic poisoning. In this work, the effects of O2, SO2, and NO on arsenic adsorption over a Cu/γ-Al2O3 catalyst were calculated via density functional theory (DFT) method. Results revealed that O2 facilitated the As2O3 retention on Cu/γ-Al2O3 surface due to the formation of adsorbed O atoms. The positive effect of SO2 on As2O3 adsorption was reflected by the formation of SO42− and HSO4, which changed the potential field of substrate surface. Specifically, HSO4 enhanced the adsorption activities of surface atoms. However, NO3 did not show a significant impact on As2O3 adsorption when NO was introduced. From thermodynamic and adsorption selectivity analysis, the adsorption activities of different surfaces were in the order of O-Cu/γ-Al2O3 > SO42−-Cu/γ-Al2O3 > O2-Cu/γ-Al2O3 > NO3-Cu/γ-Al2O3 > HSO4-Cu/γ-Al2O3. However, the adsorption selectivity weakened with increasing temperature. Results from this work can help improve the arsenic resistance of SCR catalysts.