Phenol hydrogenation over H-MFI zeolite encapsulated platinum nanocluster catalyst

The development of catalysts with high activity and selectivity is of paramount importance for the industrial conversion of biomass. One crucial reaction in this process is the hydrogenation of phenol, a key component of phenolic resins in biomass, into cyclohexanone and cyclohexanol. In this study, density functional theory (DFT) calculations were utilized to examine phenol hydrogenation reaction mechanisms over a platinum (Pt) nanocluster encapsulated in the H-MFI zeolite, e.g., Pt₆@H-MFI. Various anchoring positions of the Pt₆ nanocluster on the H-MFI framework and the adsorption configurations of phenol on the Pt₆@H-MFI were firstly determined. DFT calculation results demonstrate that, compared to the Pt surface, the Pt₆@H-MFI catalyst shows high hydrogenation activity with a notable selectivity towards cyclohexanol. The pathway leading to the formation of cyclohexanol is both kinetically and thermodynamically more favorable over the pathway leading to the formation of cyclohexanone. The present work offers significant contributions to the strategic development of catalysts consisting of metal nanoclusters encapsulated within zeolite frameworks.