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

References

ref title DOI material type comment
3843 657 Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics https://doi.org/10.1021/acscatal.0c03426 Metal oxide Herein, we study the POD-mimetic activities of iron-oxide nanosurfaces with different chemical compositions, exposed facets, and structural defects using DFT calculations.

Materials

ref material size size err size unit size type size comment BET b nanozyme b 10n b unit specific act sa 10n sa unit comment
7873 657 iron oxides

Kinetics

ref material enzyme type substrate pH T km km err km 10n km unit vmax vmax err vmax 10n vmax unit kcat kcat err kcat 10n kcat unit kcat/km kcat/km 10n kcat/km unit comment
6538 657 iron oxides POD 657

Applications

ref material application target method linear range linear ran unit LOD lod unit recovery comment
5585 657 iron oxides The 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.