The use of CO₂ to produce methanol is a reaction of growing interest, where bimetallic Cu-M catalysts become relevant as an alternative to the known Cu/Zn/Al₂O₃ catalyst. However, there is a lack in the understanding of bimetallic systems at atomic label and its capability towards CO₂ activation, a key step in CO₂ valorization. In this work, Cu-Pd and Cu-Ni small clusters are studied using DFT. Among the evaluated bimetallic systems, the binding of CO₂ on Cu₃Pd has the highest thermodynamics stability (28.82 kcal/mol) and the lowest energy barrier (40.91 kcal/mol). The activation energy for the dissociation of CO₂ (CO₂* → CO* + O*) follows the trend: Cu₄ < Cu₃Pd < Pd₄ < CuPd₃ < Cu₂Pd₂. Therefore, the ideal composition in terms of adsorption energy and activation barrier is the Cu₃Pd bimetallic system. The interaction O-M is weak while C-M is responsible of the binding, a charge migration from cluster to CO₂ was seen, and the band around 1150 cm⁻¹ in the IR was only found in activated CO₂. The results of this work indicate that the Cu₃Pd cluster has catalytic potential towards CO₂ activation and dissociation, opening the doors to explore further the Cu₃Pd system both theoretically and experimentally.

使用CO ₂生产甲醇是越来越受关注的反应，其中双金属Cu-M催化剂作为已知的Cu / Zn / Al ₂ O ₃催化剂的替代物变得重要。然而，缺乏对双金属系统在原子标记上的理解及其对CO ₂活化的能力的认识，而CO ₂活化是CO ₂增值的关键步骤。在这项工作中，使用DFT研究了Cu-Pd和Cu-Ni小团簇。在评估的双金属系统中，CO ₂在Cu ₃ Pd上的结合具有最高的热力学稳定性（28.82 kcal / mol）和最低的能垒（40.91 kcal / mol）。解离CO ₂（CO ₂*→CO * + O *）遵循趋势：Cu ₄ <Cu ₃ Pd <Pd ₄ <CuPd ₃ <Cu ₂ Pd ₂。因此，就吸附能和活化势垒而言，理想的组成是Cu ₃ Pd双金属体系。OM的相互作用弱，而CM负责结合，观察到电荷从簇迁移到CO ₂，仅在活化的CO _2中发现IR中1150 cm ^-1附近的带。这项工作的结果表明，Cu ₃ Pd团簇具有催化CO _2的潜力。活化和离解，为进一步探索Cu ₃ Pd系统在理论上和实验上打开了大门。