Heterogeneous Fenton reaction has been widely used in water purification and environmental remediation due to the highly reactive nature of hydroxyl radicals. Nevertheless, the intrinsic structure-activity relationship for heterogeneous Fenton catalysts remains to be clarified. Metal/nitrogen/carbon (M/N/C) single-atom catalysts (SACs) provide an ideal opportunity to reveal the relationship between the structure and activity. In this work, the detailed catalytic mechanism and activity of H2O2 decomposition on p-block main-group metal/nitrogen/carbon (PM/N/C) catalysts were investigated systematically. A volcano relationship between the catalytic activity and the adsorption energies of reaction intermediates was found for H2O2 decomposition on PM/N/C SACs. PM-N2C2 and PM-C4 exhibit higher H2O2 decomposition activity than PM-N4, indicating that reducing the N/C ratio in the coordination environment can effectively adjust the catalytic activity. By altering the N/C coordination environment, it is possible to modify the p-band position of p-block main-group metal atoms in PM/N/C SACs, thereby enhancing the catalytic activity of H2O2 decomposition.

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