Photocatalytic technology is a promising solution for effectively removing diclofenac (DCF) from wastewater. Herein, we report the theoretical design and solvothermal synthesis of a cyano-modified copper phenylacetylide (PhC2Cu) photocatalyst (Cy-PhC2Cu), addressing the bottleneck of rapid charge carrier recombination in pristine PhC2Cu. The strong electron-withdrawing nature of cyano (-CN) not only facilitates photogenerated electron transfer on copper(I) sites and induces oxygen activation but also lowers the valence band (VB) energy level, thereby promoting the generation of highly oxidizing holes (h⁺) to enhance the production of 1O2 . Characterizations confirm that doping of -CN exhibits a broadened light absorption range and superior photocatalytic activity toward DCF degradation under visible light. Specifically, Cy-PhC2Cu achieved a 97.0% DCF degradation rate within 100 min, which is 5.99 times higher in kinetics than pure PhC2Cu. In the photocatalytic process, electrons are excited by copper(I) and enter the benzene ring ligand through alkynyl groups. The presence of electron-deficient -CN can further capture these electrons, avoiding their rapid return to copper under strong coulomb forces within the molecule, resulting in effective exciton separation, which was confirmed by the combined results of photoluminescence (PL) spectra and density functional theory (DFT) calculations. This work demonstrates that rational functional group engineering paves the way for designing advanced photocatalysts with optimized optoelectronic transport for water treatment applications.

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