Density functional theoretical study on the mechanism of adsorption of 2-chlorophenol from water using gamma-Fe2O3 nanoparticles

摘要

Using density functional theory, the mechanism of adsorption of 2-chlorophenol from water in the presence of gamma-Fe2O3 nanoparticles was investigated. Fe2O3 nanoparticles were modelled using Fe-6(OH)(18)(H2O)(6) ring clusters. 2-chlorophenol can coordinate to the gamma- Fe2O3 nanoparticles via its own OH or Cl groups. The process produces two intermediates which will be converted into final products through two pathways (Cl pathway and OH pathway). The activation energy and activation Gibbs free energy of the two pathways have been calculated and compared with each other. It was found that the OH pathway is under thermodynamic control and the C1 pathway is under kinetic control. All of the calculations were performed using a hybrid density functional method (B3LYP) in the solution phase (PCM model).