Natural pyrite was employed to activate peroxymonosulfate (PMS) to degrade 2,4,6-trichlorophenol (2,4,6-TCP) in water. The pyrite was proven to be the FeS₂ crystal and with the mesopore structure. The optimized system with a ratio of pyrite to PMS at 8:1 showed the highest performance, and more than 99.8% of 2,4,6-TCP was removed by the pyrite/PMS system. Additionally, the removal efficiency of 2,4,6-TCP under various water matrix factors was comprehensively evaluated. Sulfate radical (SO₄⁻) and hydroxyl radical (OH) were identified as the major species that dominated the efficiency of the pyrite/PMS system for organic compound degradation. The static content of SO₄⁻ was calculated to be 6.84 × 10⁻¹³ mol/L, which was 4.36 times that of OH. The SO₄⁻ and OH could powerfully induce the degradation of 2,4,6-TCP by attacking the Cl in the structure with high electron density. According to the Fukui functions calculation, O(9), C(4) and C(1) with higher f_r⁻ values were more readily to undergo electrophilic reaction, and the three Cl with higher f_r⁰ values in the structure were easily dechlorinated. The dechlorination, radical substitution, hydroxylation and ring-opening processes caused the degradation of 2,4,6-TCP. Meantime, the dechlorination process significantly decreased the toxicity of the intermediate products. This study proposed an effective and safe process for 2,4,6-TCP degradation.

天然黄铁矿被用来激活过氧单硫酸盐 (PMS) 以降解水中的 2,4,6-三氯苯酚 (2,4,6-TCP)。黄铁矿被证明为FeS ₂晶体，具有中孔结构。黄铁矿与 PMS 的比例为 8:1 的优化系统表现出最高的性能，黄铁矿/PMS 系统去除了超过 99.8% 的 2,4,6-TCP。此外，综合评价了各种水基质因素下2,4,6-TCP的去除效率。硫酸根 (SO ₄ ^- ) 和羟基自由基 ( OH) 被确定为主导黄铁矿/PMS 系统有机化合物降解效率的主要物种。_{经计算，SO 4} ⁻的静态含量为 6.84 × 10^-13 mol/L，是OH的4.36倍。SO ₄ ^-和OH 可以通过攻击高电子密度结构中的Cl 来强力诱导2,4,6-TCP 的降解。根据福井函数计算，f _r ⁻较高的O(9)、C(4)和C(1)更容易发生亲电反应，f _r ^{0较高的三个Cl}结构中的值很容易脱氯。脱氯、自由基取代、羟基化和开环过程引起2,4,6-TCP的降解。同时，脱氯工艺显着降低了中间产物的毒性。本研究提出了一种有效且安全的 2,4,6-TCP 降解过程。