Sulfate radical (SO₄⁻) and hydroxyl radical (OH) generated from persulfate or peroxymonosulfate in AOPs have been widely used in contaminant degradation. Anthracene (ANT) can be decomposed by SO₄⁻ and OH. The processes of ANT decomposition were investigated using theoretical calculations in this paper. The initiation reactions of ANT, anthrone, anthraquinone (ATQ) and 1-hydroxylanthraquinone (1-hATQ) by two radicals are studied. The highest free energy barriers of initiation reactions are 22.30 kcal mol⁻¹ in ATQ + SO₄⁻ reaction and 6.84 kcal mol⁻¹ in ATQ + OH reaction. Comparing the rate constants of initiation reaction through the two radicals at 273–373 K, it can be concluded that SO₄⁻ and OH both play important roles on the initiation of ANT and anthrone at lower pH. For ATQ and 1-hATQ, OH is more important than SO₄⁻ in the initiation process, which indicates that the indirect influence of SO₄⁻ are more significant in the degradation processes of ATQ and 1-hATQ. This study provides theoretical confirmations for the mechanisms of reactions of ANT with SO₄⁻ and OH, and evaluates the importance of SO₄⁻ and OH according to the reaction rates. The work can give more insight into the degradation of PAHs by radicals.

硫酸根（SO ₄ ^- ）和羟基自由基（从过硫酸盐或过氧单产生在高级氧化已被广泛用于在污染物降解OH）。蒽（ANT）可以通过SO分解₄ ^-和OH。本文采用理论计算方法研究了ANT的分解过程。研究了两个自由基对ANT，蒽酮，蒽醌（ATQ）和1-羟基镧醌（1-hATQ）的引发反应。开始反应的最高自由能屏障是22.30千卡摩尔^-1在ATQ + SO ₄ ^-反应和6.84千卡摩尔^-1在ATQ + OH反应。通过比较在273-373 k处的两个基团引发反应的速率常数，可以得出结论，SO ₄ ^-和OH对ANT的启动和蒽酮在较低的pH值都起着重要的作用。对于ATQ和1- hATQ，OH比SO更重要₄ ^-在启动过程中，这表明的SO间接影响₄ ^-是在ATQ和1- hATQ的降解过程更显著。本研究为ANT的反应的机理理论确认与SO ₄ ^-和OH，并且评估SO的重要性₄ ^-和OH根据反应速率而定。这项工作可以使人们更深入地研究自由基对PAHs的降解作用。