Effect of O2 on reduction of NO2 with CH4 over gallium-modified ZnAl2O4 spinel-oxide catalyst by first principle analysis

Xiang, Chao; Tan, Honglin; Lu, Jiansheng; Yu, Lan; Song, Peng; Zeng, Chunhua; Liang, Yong; Tao, Shigang; Chen, Zhibin

doi:10.1016/j.apsusc.2015.04.084

Cited by 9 publications

(3 citation statements)

References 41 publications

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“…Spinel has a stable chemical composition, and the interaction between its individual metal cations facilitates electron transfer, resulting in improved selective catalytic reduction (SCR) activity. [25][26][27][28] Among spinel, transition metal ferrite spinel is significant, with copper ferrite CuFe 2 O 4 being a crucial component. This material has a narrow bandgap of 1.7 eV.…”

Section: Introductionmentioning

confidence: 99%

Study on the mechanism of NO_x reduction by NH₃-SCR over a Zn_XCu_1−XFe₂O₄ catalyst

Ouyang

Bai

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Study on the mechanism of NO_x reduction by NH₃-SCR over a Zn_XCu_1−XFe₂O₄ catalyst

Ouyang

Bai

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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“…Zou et al 27 calculated the adsorption properties of NH 3 on the ZnFe 2 O 4 surface. Xiang 35,36 found that the property of NO 2 and NO adsorbed on ZnGaAlO 4 (100) surface.…”

Section: Introductionmentioning

confidence: 99%

DFT studies of the CH₄-SCR of NO on Fe-doped ZnAl₂O₄(100) surface under oxygen conditions

et al. 2021

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“…Ren et al used Fe-doped ZnAl 2 O 4 as a catalyst to study the adsorption properties of NO and other gas molecules on the (100) surface by density functional theory (DFT). Xiang et al used first principles to analyze the effect of O 2 on the reduction of NO 2 by CH 4 over the gallium-modified ZnAl 2 O 4 spinel oxide catalyst. Gao et al found that doping Zr 4+ into the structure can efficiently improve the SCR activity of the MnCr 2 O 4 spinel catalyst and the selectivity of N 2 .…”

Section: Introductionmentioning

confidence: 99%

Study on the Mechanism of Selective Catalytic Reduction of NO_x by NH₃ over Mn-Doped CoCr₂O₄

et al. 2021

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In this paper, the first-principles calculation method based on density functional theory is used to calculate the structure of CoCr 2 O 4 and Mndoped Mn 0.1 Co 0.9 Cr 2 O 4 low-refractive-index surface (100) and the adsorption model of NH 3 and other molecules. Moreover, the process of the NO x removal reaction with NH 3 was studied in detail. The results showed that the adsorption energy of NH 3 and the amount of Mulliken charge transfer increased after Mn doping. The projected density of states indicates that the interactions between the adsorbed molecule and the substrate are stronger. It is worth noting that the doped Mn sites are also favorable sites for catalytic reactions. Based on the calculation results, we know that NH 3 molecules are easily adsorbed on the surface of the catalyst and then dehydrogenated to produce NH 2 , NH, and other products. The next major step is the reaction of NH 2 with gaseous NO to form an intermediate product of NH 2 NO, which is then decomposed into N 2 and H 2 O. However, the route of N 2 O as an intermediate is energetically infeasible. Among them, NH 3 dehydrogenation is a rate-determining step, and the activation energy barrier is 1.01 eV. However, under aerobic conditions, the activation energy barrier (0.71 eV) from NH 3 to NH 2 is significantly reduced. In addition, the adsorbed NO reacts with the active O atoms to generate NO 2 on the surface, and NO 2 can undergo a "fast selective catalytic reduction" process. To sum up, doping manganese on the surface of the CoCr 2 O 4 catalyst can improve the catalytic activity of denitration, and the Mn 0.1 Co 0.9 Cr 2 O 4 catalyst has a good selectivity.

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Effect of O2 on reduction of NO2 with CH4 over gallium-modified ZnAl2O4 spinel-oxide catalyst by first principle analysis

Cited by 9 publications

References 41 publications

Study on the mechanism of NO_x reduction by NH₃-SCR over a Zn_XCu_1−XFe₂O₄ catalyst

Study on the mechanism of NO_x reduction by NH₃-SCR over a Zn_XCu_1−XFe₂O₄ catalyst

DFT studies of the CH₄-SCR of NO on Fe-doped ZnAl₂O₄(100) surface under oxygen conditions

Study on the Mechanism of Selective Catalytic Reduction of NO_x by NH₃ over Mn-Doped CoCr₂O₄

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Effect of O2 on reduction of NO2 with CH4 over gallium-modified ZnAl2O4 spinel-oxide catalyst by first principle analysis

Cited by 9 publications

References 41 publications

Study on the mechanism of NOx reduction by NH3-SCR over a ZnXCu1−XFe2O4 catalyst

Study on the mechanism of NOx reduction by NH3-SCR over a ZnXCu1−XFe2O4 catalyst

DFT studies of the CH4-SCR of NO on Fe-doped ZnAl2O4(100) surface under oxygen conditions

Study on the Mechanism of Selective Catalytic Reduction of NOx by NH3 over Mn-Doped CoCr2O4

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Study on the mechanism of NO_x reduction by NH₃-SCR over a Zn_XCu_1−XFe₂O₄ catalyst

Study on the mechanism of NO_x reduction by NH₃-SCR over a Zn_XCu_1−XFe₂O₄ catalyst

DFT studies of the CH₄-SCR of NO on Fe-doped ZnAl₂O₄(100) surface under oxygen conditions

Study on the Mechanism of Selective Catalytic Reduction of NO_x by NH₃ over Mn-Doped CoCr₂O₄