Achieving Selective and Efficient Electrocatalytic Activity for CO₂ Reduction on N-Doped Graphene.

ABSTRACT: The CO₂ electrochemical reduction reaction (CO₂RR) has been a promising conversion method for CO₂ utilization. Currently, the lack of electrocatalysts with favorable stability and high efficiency hindered the development of CO₂RR. Nitrogen-doped graphene nanocarbons have great promise in replacing metal catalysts for catalyzing CO₂RR. By using the density functional theory (DFT) method, the catalytic mechanism and activity of CO₂RR on 11 types of nitrogen-doped graphene have been explored. The free energy analysis reveals that the zigzag pyridinic N- and zigzag graphitic N-doped graphene possess outstanding catalytic activity and selectivity for HCOOH production with an energy barrier of 0.38 and 0.39 eV, respectively. CO is

SUBMITTER: Sun X 

PROVIDER: S-EPMC8416613 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature