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

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(0 0 1) surfaces. The results indicate that Ag atoms supported on the MgO(0 0 1) surface, especially on the defect MgO(0 0 1) 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(0 0 1) has no energy barrier. Band structure and charge density analysis further illustrates that the MgO(0 0 1) 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.