A Data‐Driven Approach for Enhanced CO2 Capture with Ruthenium Complexes

Abstract

AbstractTo attain carbon neutrality, significant efforts have been made to capture and utilize CO2. The homogeneous hydrogenation of CO2 catalyzed by transition metal complexes, particularly the ruthenium complexes, has demonstrated significant advantages and is regarded as a viable approach for practical application. Insertion of CO2 into the Ru−H bond, producing the Ru‐formate product, is the key step in the hydrogenation of CO2. In order to parameterize the catalytic activities in the CO2 insertion into the Ru−H bond, the concept of simplified mechanism‐based approach with data‐driven practice (SMADP) has been introduced in this paper. The results showed that the hydricity of the Ru−H complex (ΔGH‐) might serve as a single active descriptor in the process of CO2 insertion, and that a novel ruthenium complex in CO2 catalysis may not be easily obtained by mere modification of the auxiliary ligand at the ruthenium metal site.