Nonmetal Doping Modulates Fe Single-Atom Catalysts for Enhancement in Peroxidase Mimicking via Symmetry Disruption, Distortion, and Charge Transfer.

ABSTRACT: Developing biomimetic catalysts with excellent peroxidase (POD)-like activity has been a long-standing goal for researchers. Doping nonmetallic atoms with different electronegativity to boost the POD-like activity of Fe-N-C single-atom catalysts (SACs) has been successfully realized. However, the introduction of heteroatoms to regulate the coordination environment of the central Fe atom and thus influence the activation of the H₂O₂ molecule in the POD-like reaction has not been extensively explored. Herein, the effect of different doping sites and numbers of heteroatoms (P, S, B, and N) on the adsorption and activation of H₂O₂ molecules of Fe-N sites is thoroughly investigated by density functional theory (DFT) calculations. In general, alternati

SUBMITTER: Liu L 

PROVIDER: S-EPMC11325499 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature