Calculation of the barrier for oxygen incorporation into metal and metal-oxide surfaces

Using a simple calculational scheme we investigate the potential barriers for oxygen incorporation into clean metals and metal-oxide surfaces. It is shown that the magnitude of the barrier depends on both the structure and the ability of the surface atoms to relax during the incorporation process. We apply the method to the first series of transition metals and their oxides and illustrate that trends in oxidation resistance depend on the magnitude of this barrier. We also show how defects at surfaces can reduce the barrier. © 1987 The American Physical Society.