Theoretical Calculation of Different Reaction Mechanisms for CO Oxidation on MnN₃-Doped Graphene.

ABSTRACT: In recent decades, great expectation has always been placed on catalysts that can convert toxic CO into CO₂ under mild conditions. The catalytic mechanism of CO oxidation by Mn-coordinated N-doped graphene with a single vacancy (MnN₃-SV) and a double vacancy (MnN₃-DV) was studied by density functional theory (DFT) calculations. Molecular dynamics simulations showed that CO₂ on MnN₃-SV could not be desorbed from the substrate and MnN₃-SV was not suitable for use as a CO oxidation catalyst. MnN₃-DV was more suitable for CO oxidation (COOR) and from the electronic structure it was found that the Mn atom was the main active site, which was the reaction site for CO oxidation. At temperatures of 0 and 298.15 K, CO oxida

SUBMITTER: Luo M 

PROVIDER: S-EPMC7450635 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature