DFT study on effects of WO3 and MoO3 doping on SO2 oxidation over V2O5/TiO2(001) SCR catalysts

Yifan Yuan; Zhenzhen Guan; Yuheng Qiao; Mengyan Zhang; Gan Chen; Shifeng Zhou

doi:10.1117/12.2686745

6 August 2023 DFT study on effects of WO₃ and MoO₃ doping on SO₂ oxidation over V₂O₅/TiO₂(001) SCR catalysts

Yifan Yuan, Zhenzhen Guan, Yuheng Qiao, Mengyan Zhang, Gan Chen, Shifeng Zhou

Proceedings Volume 12781, International Conference on Optoelectronic Information and Functional Materials (OIFM 2023); 127813B (2023) https://doi.org/10.1117/12.2686745
Event: 2023 International Conference on Optoelectronic Information and Functional Materials (OIFM 2023), 2023, Guangzhou, JS, China

Abstract

V-based selective catalytic reduction (SCR) catalysts inevitably oxidize SO₂ to SO₃ during the DeNOx process. WO₃ and MoO₃ are common additives that may influence SO₂ oxidation. Density functional theory (DFT) calculations were employed to analyze the mechanism of SO₂ oxidation on the surface of three catalysts, i.e., V₂O₅/TiO₂, V₂O_5-WO₃/TiO₂ and V₂O_5-MoO₃/TiO₂. The simulation results showed that the V=O site was responsible for the oxidation of SO₂. SO₂ first reacted with the terminal O1 and bridge O2 atoms on the catalyst surface, then the V site was sulfated to form the −V(SO₄)− structure, which was the rate determining step for the entire process of SO₂ oxidation. Finally, the terminal O1 was captured by SO₂ to form SO₃. The doping of WO₃ (MoO₃) reduced the SO₂ adsorption and increased the activation energy barrier for the reaction of SO₂ to −V(SO₄)− on the catalyst surface, thus improving the sulfur resistance of the catalyst.

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Yifan Yuan, Zhenzhen Guan, Yuheng Qiao, Mengyan Zhang, Gan Chen, and Shifeng Zhou "DFT study on effects of WO₃ and MoO₃ doping on SO₂ oxidation over V₂O₅/TiO₂(001) SCR catalysts", Proc. SPIE 12781, International Conference on Optoelectronic Information and Functional Materials (OIFM 2023), 127813B (6 August 2023); https://doi.org/10.1117/12.2686745

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KEYWORDS

Vanadium

Oxidation

Chemical species

Adsorption

Doping

Oxygen

Electrons

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