A theoretical study on the dissociation of Cl2 on MgO(0 0 1) surface: Prompted by silver atoms supported on surface

Abstract

By means of density functional theory in conjunction with a periodic slab model, we have investigated the interaction of Cl2 molecule with Ag atoms supported on the perfect and defect MgO(001) surfaces. The results indicate that Ag atoms supported on the MgO(001) surface, especially on the defect MgO(001) surface with oxygen vacancies, exhibit high reactivity towards the adsorption and dissociation of molecular Cl2. The minimum energy path discloses that the dissociation process of Cl2 on Ag/MgO(001) has no energy barrier. Band structure and charge density analysis further illustrates that the MgO(001) surface not only serves as the support of Ag atom but also participate in the interaction with Cl2 molecule; and the obvious charge transfer from the surface to the adsorbate is observed.