Tuning the Oxidative Activity of Single Atom Catalysts by Carbon Doping in Hexagonal Boron Nitride Supports.

ABSTRACT: Single-atom catalysts (SACs) have gained significant attention due to their exceptional metal atom utilization efficiency and high catalytic activity. Using DFT calculations, single-atom metals (M = Ag, Au) on defective and carbon-doped h-BN supports (M@BN and M@nC-BN) are systematically investigated to elucidate the effects of C-doping concentration and configuration on their structural stability, and to explore their potential application in O₂ activation. The results indicate the singlet O₂ adsorbed configuration is more effective in activating the O-O bond than the triplet one. Ag@4C-BN and Au@6C-BN exhibit good stability comparable to their undoped counterparts. Compared to M@BN, the M@nC-BN surfaces, particularly M@4C-BN, exhibit significantly enhanced adsorptio

SUBMITTER: Zhang J 

PROVIDER: S-EPMC12787476 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature