Nearly 100% CO Selectivity for CO Reduction via Synergistic Engineering of Heteronuclear CuCo Dual Atoms.

Monatomic catalysts demonstrate exceptional activity in CO hydrogenation for mitigating the greenhouse effect and achieving carbon neutrality goals. However, single-atom catalysts are limited by having only one type of active site, resulting in unsatisfactory activity and selectivity. In this work, a heteronuclear dual-atom catalyst (CuCo) is successfully synthesized using a dual-anchoring method and applied to CO hydrogenation. The synergistic effect between Cu and Co atoms results in a remarkable CO selectivity of 99.1%, with a CO conversion rate of 28.1%. The experimental results and theoretical calculations demonstrate that the incorporation of Co into the Cu monatomic catalyst enhances the adsorption of CO and H on the CuCo surface throughout the reaction, thereby significantly promoting CO conversion. Simultaneously, the cooperative effect minimizes the adsorption of CO* on the CuCo surface and inhibits the formation of *CHO (a key intermediate for methane generation), which suppresses the further hydrogenation of CO. This results in an extremely high selectivity of CO. This study provides a general strategy for constructing dual-heteronuclear catalysts incorporating multiple metal species and highlights the critical importance of synergistic interactions between adjacent single atoms in the development of advanced catalysts.