Selective Synthesis of Phenol from Benzene with O2 by Switchover of the Reaction Pathway from Complete Oxidation to Selective Hydroxylation by NH3 on Ir/β and Ni/β Catalysts

Abstract

AbstractNew and selective IrO2 cluster/β and NiO cluster/β catalysts have been synthesized for the direct synthesis of phenol from benzene with O2 in gas‐phase single‐path flow reactions. Phenol is generated by switchover of the reaction pathway from complete oxidation of benzene to selective hydroxylation of benzene by NH3. The active oxide‐cluster structures in the β pores have been characterized by XAFS, XPS, STEM‐EDS, XRD, and DFT calculations. The reaction profile and the role of NH3 in the synthesis of phenol on the proposed Ni4O4 cluster have also been simulated by DFT calculations.