Activation of O2, CO and CH4 on Defective MgO Surfaces

Density functional theory is used on (embedded) cluster models and periodic models. The interaction of O₂, CO, and CH₄ with morphological defects (steps, corners), O defects (F⁰) sites and F⁺ sites, as well as with Li⁺O^•- sites of MgO is studied.