Density Functional Theory Study on the Re Cluster/HZSM-5 Catalysis for Direct Phenol Synthesis from Benzene and Molecular Oxygen: Active Re Structure and Reaction Mechanism

摘要

DFT calculations have been achieved to obtain a convincing model for the active structure in a Re cluster/ HZSM-5 catalyst active for direct phenol synthesis from benzene and molecular oxygen. Re_(10) clusters with interstitial N atoms composed of two Re octahedra edge-shared with each other were concluded as a stable active structure in agreement with the EXAFS analysis. The adsorption and behavior of benzene, oxygen atom and molecule and phenol on the Re cluster were examined to obtain the energy diagram for the phenol synthesis including intermediate and transition states, which explains the reaction steps for the phenol synthesis.