Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN₄-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions.

ABSTRACT: The mechanism of oxygen reduction reaction (ORR) on transition metal-doped nitrogen codoped single-walled nanotubes, C₁₁₄H₂₄MN₄ (MN₄-CNT where M = Zn, Cu, or Ag; N = pyridinic nitrogen), has been studied with the density functional theory method at the ωB97XD/DGDZVP level of theory. The charge density analysis revealed two active sites of the catalyst toward ORR: the MN₄ site and the C=C bond of the N-C=C-N metal-chelating fragment (C₂ site). The structure of O-containing adsorbates (O₂ ^*, HOO*, O*, HO*, etc.) on the two sites and the corresponding adsorption energies were determined. The analysis of the free energy diagrams allows to conclude that the 4e ^- mechanism of ORR is thermody

SUBMITTER: Kuzmin AV 

PROVIDER: S-EPMC7807812 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature