Fig. 5: Computational screening of two-dimensional nanomaterials as potential superoxide dismutase mimics.
From: Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening
The screening was based on the library containing 3814 materials. Among them, 370 ones, which contained no more than two elements, had considerable thermodynamic and kinetic stabilities, and had an electronic bandgap, passed the first step of screening. 126 ones, which had conduction band minimum or valence band maximum as the only intermediate frontier molecular orbital, passed the second step of screening. 121 ones, which further satisfied the adsorption energy criterion, passed the second step of screening and were predicted to have intrinsic superoxide dismutase-like catalytic activity.
