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.