Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics

References

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657Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimicshttps://doi.org/10.1021/acscatal.0c03426Metal oxideHerein, we study the POD-mimetic activities of iron-oxide nanosurfaces with different chemical compositions, exposed facets, and structural defects using DFT calculations.

Materials

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BET
b nanozyme
b 10n
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specific act
sa 10n
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657iron oxides

Kinetics

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vmax 10n
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kcat
kcat err
kcat 10n
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kcat/km
kcat/km 10n
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comment
657iron oxidesPOD657

Applications

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LOD
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657iron oxidesThe activity curves and descriptors are expected to serve as a simple but robust theoretical tool for computer-aided screening and design of nanozymes, which could greatly facilitate the discovery of new nanozymes in the future.