Ab Initio Surface Thermodynamics

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