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Theoretical Study on Cobalt Ferrite ConFe3−nO4 (n = 1–2) Nanoparticles with Multi-enzyme Activities

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Abstract

Through on the basis of density functional theory calculations (DFT), harmonic transition state theory and d-band center theory, the reaction mechanism and catalytic activity of Catalase, Superoxide dismutase and Peroxidase activities on the ConFe3−nO4 (n = 1–2) are systematically investigated. The results show that CoFe2O4 is the most stable catalyst with the best catalytic effect. For the simulated activity of catalase, we find that the path-3 (H* and HO* → H2O) is the best on CoFe2O4 and Co2FeO4. For the simulated activity of superoxide dismutase, the path HOO* + HOO → H2O2 + O2 is optimal on CoFe2O4 and Co2FeO4. For the simulated activity of peroxidase, the mechanism on CoFe2O4 and Co2FeO4 is OOH* + H* → H2O + O*, O* + TMB → OH* + oxTMB, OH* + TMB → H2O + oxTMB. The results of these methods are consistent. The results thus provide an in-depth insight into the reaction mechanism and activity of ConFe3−nO4 as catalase, superoxide dismutase and peroxidase mimics and may play a role in the application of nanoparticles as mimics.

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Acknowledgements

This work was financially supported by the “1331” project of Shanxi Province, High School 131 Leading Talent Project of Shanxi, the Natural Science Foundation of Shanxi, and Undergraduate Training Programs for Innovation and Entrepreneurship of Shanxi Province, Graduate student innovation project of Shanxi Normal University.

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Authors and Affiliations

  1. Key Laboratory of Magnetic Molecules & Magnetic Information Materials, Ministry of Education, The School of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, China

    Yu Han, Zhijia Zhang & Ling Guo

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  1. Yu Han
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  2. Zhijia Zhang
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  3. Ling Guo
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Correspondence to Ling Guo.

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Han, Y., Zhang, Z. & Guo, L. Theoretical Study on Cobalt Ferrite ConFe3−nO4 (n = 1–2) Nanoparticles with Multi-enzyme Activities. Catal Surv Asia 24, 166–177 (2020). https://doi.org/10.1007/s10563-020-09298-1

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