To attain carbon neutrality, significant efforts have been made to capture and use CO2. The homogeneous hydrogenation of CO2 catalyzed by transition metal complexes, particularly 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 Ru complex in CO2 catalysis may not be easily obtained by mere modification of the auxiliary ligand at the ruthenium metal site.

中文翻译：

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利用钌络合物增强二氧化碳捕获的数据驱动方法


为了实现碳中和，人们在捕获和利用二氧化碳方面做出了巨大努力。过渡金属配合物，特别是钌配合物催化的CO2均相加氢已表现出显着的优势，被认为是实际应用的可行方法。将CO2插入Ru-H键，产生Ru-甲酸酯产物，是CO2氢化的关键步骤。为了参数化 CO2 插入 Ru-H 键的催化活性，本文引入了基于简化机制的数据驱动实践方法 (SMADP) 的概念。结果表明，Ru-H配合物的水度（ΔGH-）可能作为CO2插入过程中的单一活性描述符，并且仅仅通过修饰辅助基团可能不容易获得CO2催化中的新型Ru配合物。配体位于金属钌位点。