Why heterogeneous single-atom catalysts preferentially produce CO in the electrochemical CO₂ reduction reaction.

ABSTRACT: Formate and CO are competing products in the two-electron CO₂ reduction reaction (2e CO₂RR), and they are produced via *OCHO and *COOH intermediates, respectively. However, the factors governing CO/formate selectivity remain elusive, especially for metal-carbon-nitrogen (M-N-C) single-atom catalysts (SACs), most of which produce CO as their main product. Herein, we show computationally that the selectivity of M-N-C SACs is intrinsically associated with the CO₂ adsorption mode by using bismuth (Bi) nanosheets and the Bi-N-C SAC as model catalysts. According to our results, the Bi-N-C SAC exhibits a strong thermodynamic preference toward *OCHO, but under working potentials, CO₂ is preferentially chemisorbed first due to a charge accumulation

SUBMITTER: Wang Y 

PROVIDER: S-EPMC9159077 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature