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The copper-based antibacterial system effectively controls pathogens through reactive oxygen species (ROS), but is limited by issues such as cytotoxicity and copper ion release-induced drug resistance. By anchoring copper monatomic catalysts (Cu SACs) onto biocompatible boron nitride (BN) nanosheets, we have constructed a stable and highly effective antibacterial platform that minimizes copper ion-induced cytotoxicity and bacterial resistance. This configuration maximizes metal utilization and enhances the photocatalytic efficiency of ROS generation (including hydroxyl radicals and superoxide anions). The defect-assisted covalent bond between copper and benzene ensures stable coordination and prevents metal ion dissolution. First-principles quantum calculations at the density functional theory (DFT) level provide key insights into the structure and mechanism of ROS generation, demonstrating how the atomic-level interactions between Cu and BN surfaces enhance catalytic activity and clarifying the electron transfer process and adsorption energy that are crucial for ROS formation. These insights explain the observed catalytic behavior and provide valuable design principles for developing efficient and low-toxicity SAC antibacterial systems. Additionally, we have also studied other elements in the same row (chromium, manganese, iron, bismuth, nickel, and zinc) experimentally and theoretically. The d-BN-Cu system becomes inactive within 15 minutes when exposed to sunlight for d-BN-Cu1 (Cu, with Cu nanoclusters at 0.26 position), and achieves significant results within 30 minutes for d-BN-Cu3 (Cu, at 0.024 position, inactive with Cu SAC when present) in the sunlight. Although higher copper content can achieve better antibacterial effects, there are also other potential risks, such as metal ion leaching and higher cytotoxicity. By using SACs, these risks can be effectively avoided because all Cu SACs are firmly anchored to the defect sites of hydrogen-BN through covalent bonds. The cell toxicity test and in vivo detection emphasize the unique advantages of d-BN-Cu3 (SAC) in the balance between safety and efficiency. This SAC two-dimensional platform can not only effectively combat Gram-negative and Gram-positive bacteria, but also effectively avoid the toxicity caused by the metal itself. This research was published in ACS Nano under the title "Enhanced Antibacterial Efficacy of Copper Single-Atom Catalysts on a Two-Dimensional Boron Nitride Platform".
DOI: 10.1021/acsnano.5c13145
