Origin of the N-coordinated single-atom Ni sites in heterogeneous electrocatalysts for CO₂ reduction reaction.

ABSTRACT: Heterogeneous Ni-N-C single-atom catalysts (SACs) have attracted great research interest regarding their capability in facilitating the CO₂ reduction reaction (CO₂RR), with CO accounting for the major product. However, the fundamental nature of their active Ni sites remains controversial, since the typically proposed pyridinic-type Ni configurations are inactive, display low selectivity, and/or possess an unfavorable formation energy. Herein, we present a constant-potential first-principles and microkinetic model to study the CO₂RR at a solid-water interface, which shows that the electrode potential is crucial for governing CO₂ activation. A formation energy analysis on several NiN _x C_4-x (x = 1-4) moiet

SUBMITTER: Wang Y 

PROVIDER: S-EPMC8565395 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature