The etched Mo₂C MXene with a layered structure was characterized as an environmentally friendly catalyst in the bisphenol A (BPA) removal by advanced oxidation. 99.75% of BPA was degraded in the oxidation system constructed using Mo₂C MXene and peroxymonosulfate (PMS). The Mo₂C MXene was recyclable, with a high removal percentage (89.29%) of BPA after even four cycles. The catalysis of Mo₂C MXene on PMS was due to the Mo-deficit vacancy defects. The electron paramagnetic resonance technique and density functional theory (DFT)-based density of states calculations verified defect signals. In addition, the defective Mo₂C MXene and PMS have strong binding and electron transfer capabilities. The reactive oxygen species (ROS, including O₂^•−, ¹O₂, SO₄^•−, and ^•OH) produced by Mo₂C MXene activates PMS, leading to BPA degradation. The condensed Fukui function predicted the active sites of the BPA molecule and found that the O1, O2, C3, C4, C6, C12, C15, and C16 sites have higher electrophilic reactivity. The C, C–C bonds, or C4/C16 sites in the isopropyl group connecting the two phenolic rings were attacked first, then further transformed BPA into non-toxic or low toxic small molecule degradation products through a series of reactions such as bond-breaking, addition, hydroxylation, and ring-opening. Moreover, the Mo₂C MXene/PMS system has strong applicability in actual water bodies. The study provides valuable insights into PMS activation by two-dimensional MXenes to remove toxic organic pollutants in an aqueous matrix.

具有层状结构的蚀刻 Mo ₂ C MXene 被表征为通过高级氧化去除双酚 A (BPA) 的环境友好型催化剂。_{在使用 Mo 2} C MXene 和过氧单硫酸盐 (PMS)构建的氧化系统中，99.75% 的 BPA 被降解。Mo ₂ C MXene 是可回收的，即使经过四个循环后，BPA 的去除率也很高 (89.29%)。Mo ₂ C MXene 在 PMS 上的催化作用是由于缺钼空位缺陷。电子顺磁共振技术和基于密度泛函理论 (DFT) 的态密度计算验证了缺陷信号。此外，有缺陷的 Mo ₂C MXene 和 PMS 具有很强的结合和电子转移能力。_{Mo 2}产生的活性氧（ROS，包括O ₂ ^•−、¹ O ₂、SO ₄ ^•−和^• OH）C MXene 激活 PMS，导致 BPA 降解。浓缩福井函数预测了BPA分子的活性位点，发现O1、O2、C3、C4、C6、C12、C15和C16位点具有较高的亲电反应性。首先攻击连接两个酚环的异丙基中的C、C-C键或C4/C16位点，然后通过键合等一系列反应将BPA进一步转化为无毒或低毒的小分子降解产物。断裂、加成、羟基化和开环。此外，Mo ₂ C MXene/PMS体系在实际水体中具有很强的适用性。该研究为二维 MXenes 激活 PMS 以去除水性基质中的有毒有机污染物提供了宝贵的见解。