A combination of Artificial Bee Colony algorithm, eXtended Tight Binding and Density functional theory methods were performed to study the activation process of carbon dioxide (CO₂) over copper (Cu₄ cluster) based catalytic systems. The findings revealed that the activation of the C–O bond resulted from the electron transfer to σ*, π* - MO of CO₂. The more the electrons are transferred to CO₂, the more the C–O bond is activated and elongated. The suitability of several metal oxide supports (Fe₂O₃, Al₂O₃, MgO, ZnO) is estimated using calculated electronic parameters (global electrophilicity index, vertical ionization potential and vertical electron affinity). Aside from demonstrating the appropriateness of Al₂O₃ and ZnO, a thorough examination of MgO revealed that, due to the formation of stable carbonate products, this oxide is not really appropriate as a support for copper-based catalysts in CO₂ conversion. Our studies have also shown that the electron enrichment of copper atoms plays a key role in the activation of C–O bonds. Alkali metal doping (Li, K, Cs) significantly improves the catalytic efficiency of the Cu₄ cluster. Based on the results of electron transfer to the CO₂ molecule, the effect of doping alkali metal atoms may be organized in the following order: Cs > K > Li. A new core/shell catalytic system with potassium atoms in the core and copper atoms in the shell has been proposed and has proven to be a promising, efficient catalytic system in the CO₂ adsorption and activation.

进行人工蜂群算法、扩展紧密结合和密度泛函理论方法的组合以研究二氧化碳（CO ₂）在基于铜（Cu ₄簇）的催化系统上的活化过程。研究结果表明，C-O 键的活化是由电子转移到 CO _{2 的}σ*, π* - MO 引起的。转移到 CO ₂的电子越多，C-O 键被激活和拉长的越多。几种金属氧化物载体（Fe ₂ O ₃、Al ₂ O ₃, MgO, ZnO) 使用计算的电子参数（全局亲电性指数、垂直电离势和垂直电子亲和势）进行估计。除了证明 Al ₂ O ₃和 ZnO的适用性之外，对 MgO 的彻底检查表明，由于形成稳定的碳酸盐产物，这种氧化物并不真正适合作为 CO ₂转化中铜基催化剂的载体。我们的研究还表明，铜原子的电子富集在 C-O 键的活化中起着关键作用。碱金属掺杂（Li、K、Cs）显着提高了Cu ₄簇的催化效率。基于电子转移到 CO _{2 的结果}分子中，掺杂碱金属原子的影响可以按以下顺序组织：Cs > K > Li。已经提出了一种新的核/壳催化体系，其核为钾原子，壳为铜原子，并被证明是一种有前途的、高效的 CO ₂吸附和活化催化体系。