Tuning the Electronic Properties of CuAg Bimetallic Clusters for Enhanced CO Activation.

The urgent demand for efficient CO reduction technologies has driven enormous studies into the enhancement of advanced catalysts. Here, we investigate the electronic properties and CO adsorption properties of CuAg bimetallic clusters, particularly CuAg, CuAg, CuAg, and CuAg, 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 CuAg bimetallic cluster emerges as the most stable structure, revealing superior charge transfer and effective chemisorption of CO, which promotes effective activation of the CO molecule. In contrast, the CuAg bimetallic cluster, in spite of comparable adsorption energy, indicates insignificant charge transfer, resulting in less pronounced CO activation. The CuAg and CuAg 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 CO reduction. These findings could pave the way for the development of cost-effective and efficient catalysts for industrial CO reduction, contributing to global efforts in carbon management and climate change mitigation.