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

To 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 (ΔG_H-) 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.