A computational study of the role of chlorine in the partial oxidation of methane by MgO and Li/MgO

We investigate the surface defect chemistry of MgO and Li/MgO paying special attention to the effects of added chloride ions on the active sites in the materials when used as partial oxidation catalysts. We calculate that chloride ions will segregate to the surface of these materials and will be preferentially sited at low coordinate sites. The [LiCI] defect cluster is also calculated to be bound, both of which effects will have a major influence on catalytic properties. From our calculations we also comment on the siting and selectivities of the active sites in MgO and Li/MgO.