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Study on the mechanism of CO oxidation and NO removal by CO-SCR over MFe2O4 (M=Co, Cu, Zn)

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Abstract

In this article, density functional theory (DFT) was applied to research the structures of γ-Fe2O3 and MFe2O4 (M=Co, Cu, Zn) and to optimize the adsorption models of gases such as CO and NO onto the catalysts. Additionally, the study analyzed the CO oxidation reaction on MFe2O4 (M=Co, Cu, Zn) and the selective catalytic reduction (SCR) reaction of CO + NO in CuFe2O4 and ZnFe2O4. Results showed that CO can effectively adsorb on the reactive substrates, reacting with lattice oxygen to produce CO2 and oxygen vacancies during the CO oxidation process. γ-Fe2O3 (001) required an energy of 0.95 eV to complete the reaction, while CuFe2O4 (100) needed only 0.33 eV, offering better selectivity. In the reaction of CO + NO on CuFe2O4 and ZnFe2O4, NO adsorbed on the surface with double oxygen vacancy to form N2O2 intermediate, then reacted to produce N2 and fill the oxygen vacancy. CuFe2O4 and ZnFe2O4 required energy barriers of 0.68 eV and 0.73 eV, respectively, demonstrating the feasibility of the CO-SCR reaction on the catalyst surface. Further exploration of the reaction in an oxygen-enriched environment found that O2 can inhibit the CO-SCR reaction. The study reveals that MFe2O4 (M=Co, Cu, Zn) catalysts can improve the catalytic activity of the CO oxidation reaction and CO-SCR reaction, with CuFe2O4 exhibiting the best selectivity and catalytic activity. What’s more, this study also provides insights for the simultaneous removal of CO and NO.

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Data and code availability

The data and code that support the findings of this study are available from the corresponding author, [H.L. Tan], upon reasonable request.

References

  1. Krug EC, Frink CR (1983) Acid rain on Acid soil: a new perspective. Science 221:520–525

    Article  CAS  PubMed  Google Scholar 

  2. Korner C, Basler D (2010) Phenology Under Global Warming. Science 327:1461–1462

    Article  CAS  PubMed  Google Scholar 

  3. Richter A, Burrows JP, Nuss H, Granier C, Niemeier U (2005) Increase in tropospheric nitrogen dioxide over China observed from space. Nature 437:129–132

    Article  CAS  PubMed  Google Scholar 

  4. Soliman NK (2019) Factors affecting CO oxidation reaction over nanosized materials: a review. J Mater Res Technol-JMRT 8:2395–2407

    Article  CAS  Google Scholar 

  5. Royer S, Duprez D (2011) Catalytic oxidation of carbon monoxide over transition metal oxides. ChemCatChem 3:24–65

    Article  CAS  Google Scholar 

  6. Jia Y, Jiang J, Zheng R, Guo L, Yuan J, Zhang S, Gu M (2021) Insight into the reaction mechanism over PMoA for low temperature NH3-SCR: a combined In-situ DRIFTs and DFT transition state calculations. J Hazard Mater 412:125258

    Article  CAS  PubMed  Google Scholar 

  7. Liu Z, Sun G, Chen C, Sun K, Zeng L, Yang L, Chen Y, Wang W, Liu B, Lu Y, Pan Y, Liu Y, Liu C (2020) Fe-Doped Mn3O4 spinel nanoparticles with highly exposed Feoct–O–Mntet sites for efficient selective catalytic reduction (SCR) of no with ammonia at low temperatures. ACS Catal 10:6803–6809

    Article  CAS  Google Scholar 

  8. Liu LJ, Liu B, Dong LH, Zhu J, Wan HQ, Sun KQ, Zhao B, Zhu HY, Dong L, Chen Y (2009) In situ FT-infrared investigation of CO or/and NO interaction with CuO/Ce0.67Zr0.33O2 catalysts. Appl Catal B-Environ 90:578–586

    Article  CAS  Google Scholar 

  9. Liu LJ, Chen Y, Dong LH, Zhu J, Wan HQ, Liu B, Zhao B, Zhu HY, Sun KQ, Dong L, Chen Y (2009) Investigation of the NO removal by CO on CuO-CoOx binary metal oxides supported on Ce0.67Zr0.33O2. Appl Catal B-Environ 90:105–114

    Article  CAS  Google Scholar 

  10. Liu TK, Yao YY, Wei LQ, Shi ZF, Han LY, Yuan HX, Li B, Dong LH, Wang F, Sun CZ (2017) Preparation and evaluation of copper manganese oxide as a high-efficiency catalyst for CO oxidation and NO reduction by CO. J Phys Chem C 121:12757–12770

    Article  CAS  Google Scholar 

  11. Cheng XX, Cheng YR, Wang ZQ, Ma CY (2018) Comparative study of coal based catalysts for NO adsorption and NO reduction by CO. Fuel 214:230–241

    Article  CAS  Google Scholar 

  12. Chen X, Liu Q, Wu Q, Luo Z, Zhao W, Chen J, Li J (2021) A hollow structure WO3@CeO2 catalyst for NH3-SCR of NOx. Catal Commun 149:106252

    Article  CAS  Google Scholar 

  13. Liu Q, Mi J, Chen X, Wang S, Chen J, Li J (2021) Effects of phosphorus modification on the catalytic properties and performance of CuCeZr mixed metal catalyst for simultaneous removal of CO and NOx. Chem Eng J 423:130228

    Article  CAS  Google Scholar 

  14. Bera P, Patil KC, Jayaram V, Subbanna GN, Hegde MS (2000) Ionic dispersion of Pt and Pd on CeO2 by combustion method: effect of metal-ceria interaction on catalytic activities for NO reduction and CO and hydrocarbon oxidation. J Catal 196:293–301

    Article  CAS  Google Scholar 

  15. Hung CM (2010) Characterization and performance of Pt-Pd-Rh cordierite monolith catalyst for selectivity catalytic oxidation of ammonia. J Hazard Mater 180:561–565

    Article  CAS  PubMed  Google Scholar 

  16. Daneshvar K, Dadi RK, Luss D, Balakotaiah V, Kang SB, Kalamaras CM, Epling WS (2017) Experimental and modeling study of CO and hydrocarbons light-off on various Pt-Pd/gamma-Al2O3 diesel oxidation catalysts. Chem Eng J 323:347–360

    Article  CAS  Google Scholar 

  17. Shin HU, Lolla D, Nikolov Z, Chase GG (2016) Pd-Au nanoparticles supported by TiO2 fibers for catalytic NO decomposition by CO. J Ind Eng Chem 33:91–98

    Article  CAS  Google Scholar 

  18. Ding W-C, Gu X-K, Su H-Y, Li W-X (2014) Single Pd atom embedded in CeO2(111) for NO reduction with CO: a first-principles study. J Phys Chem C 118:12216–12223

    Article  CAS  Google Scholar 

  19. Zhu HO, Kim JR, Ihm SK (2009) Characteristics of Pt/WO3/CeO2/ZrO2 catalysts for catalytic reduction of NO by CO. Appl Catal B-Environ 86:87–92

    Article  CAS  Google Scholar 

  20. Abad A, Mattisson T, Lyngfelt A, Johansson M (2007) The use of iron oxide as oxygen carrier in a chemical-looping reactor. Fuel 86:1021–1035

    Article  CAS  Google Scholar 

  21. Cho P, Mattisson T, Lyngfelt A (2004) Comparison of iron-, nickel-, copper- and manganese-based oxygen carriers for chemical-looping combustion. Fuel 83:1215–1225

    Article  CAS  Google Scholar 

  22. Zhou ZQ, Han L, Nordness O, Bollas GM (2015) Continuous regime of chemical-looping combustion (CLC) and chemical-looping with oxygen uncoupling (CLOU) reactivity of CuO oxygen carriers. Appl Catal B-Environ 166:132–144

    Article  Google Scholar 

  23. Jiang SX, Shen LH, Wu J, Yan JC, Song T (2017) The investigations of hematite-CuO oxygen carrier in chemical looping combustion. Chem Eng J 317:132–142

    Article  CAS  Google Scholar 

  24. Zhang C, Wang J, Yang S, Liang H, Men Y (2019) Boosting total oxidation of acetone over spinel MCo2O4 (M=Co, Ni, Cu) hollow mesoporous spheres by cation-substituting effect. J Colloid Interface Sci 539:65–75

    Article  CAS  PubMed  Google Scholar 

  25. Li G, Li L, Shi J, Yuan Y, Li Y, Zhao W, Shi J (2014) One-pot pyrolytic synthesis of mesoporous MCo2O4(4.5) (M=Mn, Ni, Fe, Cu) spinels and its high efficient catalytic properties for CO oxidation at low temperature. J Mol Catal A Chem 390:97–104

    Article  CAS  Google Scholar 

  26. Lim TH, Park SB, Kim JM, Kim DH (2017) Ordered mesoporous MCo2O4 (M=Cu, Zn and Ni) spinel catalysts with high catalytic performance for methane combustion. J Mol Catal A: Chem 426:68–74

    Article  CAS  Google Scholar 

  27. Li M, Xiong Y, Liu X, Bo X, Zhang Y, Han C, Guo L (2015) Facile synthesis of electrospun MFe2O4 (M=Co, Ni, Cu, Mn) spinel nanofibers with excellent electrocatalytic properties for oxygen evolution and hydrogen peroxide reduction. Nanoscale 7:8920–8930

    Article  CAS  PubMed  Google Scholar 

  28. Ding S, Li C, Bian C, Zhang J, Xu Y, Qian G (2022) Application of low-cost MFe2O4 (M=Cu, Mn, and Zn) spinels in low-temperature selective catalytic reduction of nitrogen oxide. J Clean Prod 330:129825

    Article  CAS  Google Scholar 

  29. Xu C, Sun W, Cao L, Li T, Cai X, Yang J (2017) Highly efficient Pd-doped aluminate spinel catalysts with different divalent cations for the selective catalytic reduction of NO with H 2 at low temperature. Chem Eng J 308:980–987

    Article  CAS  Google Scholar 

  30. Ren X, Tan H, Jie Q, Liu J (2020) DFT studies of the CH4-SCR of NO on Fe-doped ZnAl2O4(100) surface under oxygen conditions. RSC Adv 11:927–933

    Article  PubMed  Google Scholar 

  31. Liu J, Ren X, Zhang Z, Sun N, Tan H, Cai J (2021) Study on the mechanism of selective catalytic reduction of NOx by NH3 over Mn-Doped CoCr2O4. The Journal of Physical Chemistry C 125:14228–14238

    Article  CAS  Google Scholar 

  32. Liu H, Liu L, Wei L, Chu B, Qin Z, Jin G, Tong Z, Dong L, Li B (2020) Preparation of three-dimensionally ordered macroporous MFe2O4 (M=Co, Ni, Cu) spinel catalyst and its simultaneous catalytic application in CO oxidation and NO + CO reaction. Fuel 272:117738

    Article  CAS  Google Scholar 

  33. Fan F, Wang L, Wang L, Liu J, Wang M (2022) Low-temperature selective NO reduction by CO over copper-manganese oxide spinels. Catalysts. https://doi.org/10.3390/catal12060591

    Article  Google Scholar 

  34. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MI, Refson K, Payne MC (2005) First principles methods using CASTEP. Zeitschrift für kristallographie-crystalline materials. https://doi.org/10.1524/zkri.220.5.567.65075/html

    Article  Google Scholar 

  35. Wu J, Li N, Xu J, Jiang Y, Ye Z-G, Xie Z, Zheng L (2011) Partially inverse spinel ZnFe2O4 with high saturation magnetization synthesized via a molten salt route. Appl Phys Lett. https://doi.org/10.1063/1.3662840

    Article  PubMed  PubMed Central  Google Scholar 

  36. Li Y, Liu J, Liu F, Yang Y, Fang R (2021) Theoretical insights into H2S reaction mechanism over CuFe2O4 oxygen carrier. J Energy Inst 99:120–126

    Article  CAS  Google Scholar 

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Acknowledgements

Thank you to all authors for their contributions to this paper. Thank you to Professor Tan Honglin, and Professor Cai Jinming for their funding support. This work was supported by the National Natural Science Foundation of China (51662023, 11674136, 61901200), the Yunnan Fundamental Research Projects (2019FD041, 202101AW070010), Yunnan Innovation Team of Graphene Mechanism Research and Application Industrialization (202305AS350017) and Graphene Application and Engineering Research Center of Education Department of Yunnan Province (KKPP202351001).

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Authors and Affiliations

  1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, 650000, Yunnan, People’s Republic of China

    Taoyuan Ouyang, Yaoning Bai, Xu Wang, Xinru Li, Yuwei Yan, Xiaodi Jiang, Jinming Cai & Honglin Tan

  2. Faculty of Mechanical and Electrical Engineering, Kunming University of Science and Technology, 650000, Kunming, Yunnan, People’s Republic of China

    Xiaoming Cai

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  1. Taoyuan Ouyang
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Contributions

Conceptualization: Taoyuan Ouyang, Honglin Tan. Methodology: Taoyuan Ouyang, Honglin Tan. Validation: Taoyuan Ouyang, Yaoning Bai, Xiaodi Jiang. Formal analysis: Taoyuan Ouyang, Yaoning Bai, Xu Wang. Resources: Taoyuan Ouyang, Yuwei Yan. Data Curation: Taoyuan Ouyang, Xinru Li, Xu Wang. Writing—Original Draft: Taoyuan Ouyang. Writing—Review & Editing: Honglin Tan, Xiaoming Cai. Visualization: Taoyuan Ouyang, Yaoning Bai. Supervision: Xiaoming Cai, Xu Wang. Project administration: Xiaoming Cai, Xu Wang. Funding acquisition: Honglin Tan, Jinming Cai.

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Correspondence to Honglin Tan.

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Ouyang, T., Bai, Y., Wang, X. et al. Study on the mechanism of CO oxidation and NO removal by CO-SCR over MFe2O4 (M=Co, Cu, Zn). J Mater Sci 59, 8147–8159 (2024). https://doi.org/10.1007/s10853-024-09647-9

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