Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening.

ABSTRACT: The activity of nanomaterials (NMs) in catalytically scavenging superoxide anions mimics that of superoxide dismutase (SOD). Although dozens of NMs have been demonstrated to possess such activity, the underlying principles are unclear, hindering the discovery of NMs as the novel SOD mimics. In this work, we use density functional theory calculations to study the thermodynamics and kinetics of the catalytic processes, and we develop two principles, namely, an energy level principle and an adsorption energy principle, for the activity. The first principle quantitatively describes the role of the intermediate frontier molecular orbital in transferring electrons for catalysis. The second one quantitatively describes the competition between the desired catalytic reaction and undesired side reac

SUBMITTER: Wang Z 

PROVIDER: S-EPMC8616946 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature