Theoretical study on mechanism of benzene to phenol over VAPO-5 molecular sieve

Abstract

The impact of the active site produced by the active metal V centre on the production of phenol from benzene was deduced from the cluster model structure of VAPO-5. In this work, the mechanism of benzene to phenol under the VAPO-5 model was explored. The transition states, intermediates, and reaction energy barrier throughout the reaction were evaluated by the ONIOM approach, which combines semi-empirical analysis with density functional theory. The outcomes demonstrated that this reaction was divided into four stages, with each stage's energy barriers being 59.9, 122, 204.8, and 60.7 kJ/mol, respectively. And a lower energy barrier of 204.8 kJ/mol must be surpassed to pass the determining speed phase's energy barrier of 296.8 kJ/mol. Additionally, the solvation of acetonitrile was looked into, resulting in the crossing of the energy barrier of 174.8 kJ/mol.