Defect processes at low coordinate surface sites of MgO and their role in the partial oxidation of hydrocarbons

Atomistic simulation techniques have been used to study the bulk and surface defect chemistry of MgO and Li/MgO catalysts. The energetics and stability of defects, particularly those which are thought to influence the activity of the catalysts, have been investigated. Of particular note is the enhanced stability of hole and substitutional defects at low-coordinate sites, both at steps and small protosteps. From the results of our calculations we comment generally on the factors controlling the overall activity of these catalysts.