Stability of Oxide Surfaces

Subject to kinetic limitations, equilibrium can always be established between the oxygen of the bulk (usually O ) and of the gas-phase (O2) and this equilibrium will fix Ho for any conditions of temperature and pressure. Using this po, Eq. (2) (section 3) allows us to compare the stability of oxide surfaces of various stoichiometries, albeit with neglect of slab volume and entropy changes [76]. For the example of a rutile surface with a deficiency of m O atoms per cell (i.e. a Tin02 -m surface) ... 

Background. The formalism presented in the previous section for predicting the stability of oxide surfaces in equilibrium with a multi-component gas phase is readily extended to systems that contain catalytic metal particles supported on oxide surfaces. Identifying stable particle-support constructions is indispensable for predicting the catalytic activity of the particle-support interface. This section will outline studies on reducible oxides (Ti02 and Ce02) that display unique particle-support interactions where the oxide support plays an active role in the catalytic mechanism. These examples demonstrate the ability of ab initio thermodynamics to determine the stability of metal clusters on oxide supports under realistic catalytic conditions. Such calculations can be used in concert with DFT reactivity studies... 

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