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

A wide
variety of nanomaterials possess peroxidase-like catalytic
activities and show promise as cost-effective and versatile replacements
for natural peroxidases. However, a universal tool for predicting
the activities of these materials is still lacking, thus hindering
the efficient discovery of nanomaterials as peroxidase mimics. Here,
we use density functional theory calculations to reveal the peroxidase-mimetic
mechanisms for a series of iron-oxide nanosurfaces, and we derive
a volcano-shaped plot of catalytic activity as a function of simple
energy-based descriptors. The activity curves and the descriptors
can be used to predict peroxidase-like activities for not only iron
oxides but also other nanomaterials that share similar catalytic mechanisms.
The results demonstrate that the method developed herein can systematically
predict the peroxidase-like activities of nanomaterials and thus is
expected to be of use for computer-aided design of nanomaterial-based
peroxidase mimics.