Tuning the Electronic Properties of Cu_mAg_n Bimetallic Clusters for Enhanced CO₂ Activation

The urgent demand for efficient CO₂ reduction technologies has driven enormous studies into the enhancement of advanced catalysts. Here, we investigate the electronic properties and CO₂ adsorption properties of Cu_mAg_n bimetallic clusters, particularly Cu₄Ag₁, Cu₁Ag₄, Cu₃Ag₂, and Cu₂Ag₃, using generalized gradient approximation (GGA)/density functional theory (DFT). Our results show that the atomic arrangement within these clusters drastically affects their stability, charge transfer, and catalytic performance. The Cu₄Ag₁ bimetallic cluster emerges as the most stable structure, revealing superior charge transfer and effective chemisorption of CO₂, which promotes effective activation of the CO₂ molecule. In contrast, the Cu₁Ag₄ bimetallic cluster, in spite of comparable adsorption energy, indicates insignificant charge transfer, resulting in less pronounced CO₂ activation. The Cu₃Ag₂ and Cu₂Ag₃ bimetallic clusters also display high adsorption energies with remarkable charge transfer mechanisms, emphasizing the crucial role of metal composition in tuning catalytic characteristics. This thorough examination provides constructive insights into the design of bimetallic clusters for boosted CO₂ reduction. These findings could pave the way for the development of cost-effective and efficient catalysts for industrial CO₂ reduction, contributing to global efforts in carbon management and climate change mitigation.