The hydroxylation of t-ZrO2 surfaces

Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the (100), (101) and (110) surfaces of tetragonal zirconia. A number of partial coverages up to a full monolayer have been investigated. Results show that hydroxylation energies depend greatly on the surface in question, although a general trend of decreasing hydroxylation energy with increasing coverage is observed on all surfaces studied. In the case of the (101) surface, hydroxylation energies are positive at all coverages investigated, indicating that a layer of dissociated water will not form, while the hydroxylation energies of the (100) and (110) faces predict that a 50% monolayer will form.