Halophenols are widely present in wastewater and groundwater, which threaten global water safety and human health. Importantly, hydrodechlorination (HDC) via heterogeneous catalysis is efficient and environmentally friendly. To further improve the catalytic performance and atomic economy, Pd-based single atom catalysts (SACs) were prepared through electrostatic attraction and used in the catalytic HDC for the first time. By substituting different defect-rich supports, the coordination environments of atomically dispersed Pd-atoms were mediated with different catalytic performance. The results demonstrate that the Pd/CeO₂ SACs have the highest HDC activity and remain stable during cycle tests. The moderately intensive metal-support interactions (MIMSI) effect was identified as a critical factor for the higher activity of SACs, unlike the traditional strong metal-support interaction effect. The HDC process on Pd SACs was further investigated by combining kinetic experiments with density functional theory calculations, which facilitated the recognition of HDC intermediates and an understanding of the reaction mechanism.

卤代酚广泛存在于废水和地下水中，威胁全球水安全和人类健康。重要的是，通过非均相催化进行的加氢脱氯（HDC）是高效且环境友好的。为了进一步提高催化性能和原子经济性，通过静电吸引制备了基于Pd的单原子催化剂（SAC），并将其首次用于催化HDC中。通过取代不同的富缺陷载体，原子分散的Pd原子的配位环境以不同的催化性能介导。结果表明，Pd / CeO ₂SAC具有最高的HDC活性，并且在循环测试期间保持稳定。与传统的强金属-载体相互作用效应不同，中等强度的金属-载体相互作用（MIMSI）效应被认为是SAC活性较高的关键因素。通过将动力学实验与密度泛函理论计算相结合，进一步研究了Pd SAC的HDC过程，这有助于对HDC中间体的识别和对反应机理的理解。