A DFT Study of Adsorption of Keto Alcohol Oil on a WO ₃ (001) Surface Modified with Silver Clusters of Specific Size

Abstract The essential raw materials, cyclohexanol and cyclohexanone, are derived from the selective catalytic oxidation of cyclohexane. Due to their closely matched boiling points, the efficient separation among the components remains a significant challenge in industrial catalysis. In this work, we employed DFT calculations to explore the adsorption behavior of CyH, CyOH, and Cy═O, on both clean and Ag‐modified ɦ‐WO 3 (001) surfaces. The calculation results reveal that Ag 4 exhibits the highest stability on the ɦ‐WO 3 (001) surface. The organic species adsorbed onto the Ag n ‐WO 3 surfaces through distinct host‐guest interactions: CyH via CH···Ag, CyOH, and Cy═O via HO···Ag and C═O···Ag, respectively. The optimal separation efficacy of CyOH and Cy═O on the Ag 2 ‐WO 3 surface results in CyOH as the preferred product, while on the Ag 4 ‐WO 3 surface, Cy═O serves as the ultimate outcome. Our theoretical calculations provided in this study offer a valuable theoretical foundation for the separation of the KA oil mixture.