Enhanced Antibacterial Efficacy of Copper Single-Atom Catalysts on a Two-Dimensional Boron Nitride Platform.

Copper-based antibacterial systems leverage reactive oxygen species (ROS) for effective pathogen control but are limited by issues such as cytotoxicity and resistance due to Cu ion release. By anchoring copper single-atom catalysts (Cu SACs) on biocompatible boron nitride (BN) nanosheets, we create a stable, high-efficiency antibacterial platform that minimizes Cu-ion-induced cytotoxicity and bacterial resistance. This configuration maximizes metal utilization and enhances photocatalytic efficiency for ROS generation, including hydroxyl radicals and superoxide anions. The defect-assisted covalent bonding between Cu and BN ensures stable coordination, preventing metal ion dissolution. First-principles quantum calculations at the level of density functional theory (DFT) provided critical insights into the structures and mechanisms of ROS generation, showing how atomic-level interactions between Cu and BN surfaces boost catalytic activity and clarified electron transfer processes and adsorption energies essential for ROS formation. These insights explain the observed catalytic behaviors and provide valuable design principles for developing efficient, low-toxicity SAC-based antibacterial systems. Additionally, we studied other elements in the same row (Cr, Mn, Fe, Co, Ni, and Zn) experimentally and theoretically. The d-BN-Cu system rapidly inactivated