Persulfate-based advanced oxidation processes (P-AOPs), as the commonly used technologies, attract intensive attention, because persulfate is stable and safe with various activation methods, and the generated reactive oxygen species (ROS) are highly active. Density functional theory (DFT) calculations can analyze the intrinsic mechanism and specific pathways of P-AOPs at microscopic level, which is difficult to be realized in experiments. Recent DFT discoveries for P-AOPs have induced tremendous interest in persulfate activation or pollutant degradation pathways,...