2024
DOI: 10.1002/slct.202402693
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A DFT Study of Adsorption of Keto Alcohol Oil on a WO3 (001) Surface Modified with Silver Clusters of Specific Size

Kaidong Rong,
Xu Li,
Qingji Wang
et al.

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‐WO3 (001) surfaces. The calculation results reveal that Ag4 exhibits the highest stability on the ɦ‐WO3 (… Show more

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