Modulating the oxygen reduction activity of heteroatom-doped carbon catalysts via the triple effect: charge, spin density and ligand effect.

ABSTRACT: To enhance the intrinsic activity of and increase the number of active sites in heteroatom-doped graphene (doped-G), it is necessary to recognize the origin of its catalytic activity, and to search for a universal definition and description of the different active sites. Herein, we report an evaluation of a series of heteroatom-doped graphene materials as oxygen reduction reaction (ORR) catalysts with the aid of density functional theory (DFT) calculations. The results of the DFT calculations indicate that the intrinsic catalytic activity and the ORR mechanism depend on the triple effect, that is, the charge, the spin density and the coordinate state (ligand effect) of the carbon sites. The contribution of the above effects towards increasing the binding energies of *OOH or *OH has the fol

SUBMITTER: Yang N 

PROVIDER: S-EPMC6050597 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature