Design of Transition Metal-Intercalated Carbon–Nitrogen–Boron Catalysts and Application to Electrocatalytic Carbon Monoxide Reduction

Catalysts for generating C₂ products by the electrocatalytic CO reduction reaction (CORR) still exhibit low activity and selectivity, and the development of CORR electrocatalysts with high performance remains crucial. Therefore, new transition metal-inserted bilayer carbon-nitrogen-boron (C₄NB) materials are reported. Calculations of the catalytic performance of seven screened catalysts showed that C₄NB/V/C₄NB has high activity and selectivity for ethanol with a limiting potential of -0.27 V. A descriptor, related to the ring charge, is found to predict the catalytic performance of the electrocatalysts. Our bilayer catalyst provides an idea for the development of high-performance catalysts, and the proposed new descriptor can be used to quickly predict the catalytic performance.