We can use the latest advances in ab initio techniques to
calculate the surface composition and surface reactivity. The types of
techniques we use are:
Surfaces in equilibrium with gases
Studying non stoichiometric surface
Surface stability using chemical potentials
Using partial pressures
We can obtain surface phase diagrams of the material that we are
interested in eg. the (01.2) Alumina surface.
Pure Surface
Surface in a oxygen rich model
Marmier A, Parker SC, Physical Review B,
69 115409 (2004)