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.