First-principles study on the regulation mechanism of adsorption behavior of phenol and cresol by ag surface

Abstract Using density functional theory (DFT) with dispersion corrections (PBE-D3), we investigated the adsorption of phenol and cresol isomers (ortho-, meta-, para-) on Ag surface, including (100), (110), (111), (210), (211), (310), (311), (320), (321), (322), (331), and (332). The strongest adsorption occurred on P-cresol-Ag(311) (−1.7616 eV), Phenol-Ag(311) (−1.6664 eV), and P-cresol-Ag(211) (−1.3076 eV). Bader charge, Electron density difference (EDD), integrated EDD curves, partial densities of states (PDOS) and d-band center analyses reveal that adsorption is governed by both van der Waals interactions and effective hybridization between Ag surface d orbitals and the p orbitals of phenol and cresol molecules. The results provide an electronic-level rationale for exploiting Ag(211) and Ag(311) surfaces as efficient phenolic adsorbents and offer theoretical guidance for designing Ag-based materials for wastewater remediation.