Abstract
AbstractThe 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‐WO3 (001) surfaces. The calculation results reveal that Ag4 exhibits the highest stability on the ɦ‐WO3 (001) surface. The organic species adsorbed onto the Agn‐WO3 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 Ag2‐WO3 surface results in CyOH as the preferred product, while on the Ag4‐WO3 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
