Interaction of O2, H2O, N2, and O3 with stoichiometric and reduced ZnO(10(1)over-bar0) surface

Density-functional theory (DFT) is used to study the interaction of stoichiometric and reduced ZnO(10 (1) over bar0) surfaces with ambient gases (O-2, N-2, and H2O) and oxygen plasmas (O-3 and atomic O). Results of adsorption geometry, formation energy, and reactive barrier are reported. Vacancy-vacancy interaction on the reduced surface is also investigated. The study reveals that O-2, N-2, and O-3 only interact weakly with stoichiometric ZnO(10 (1) over bar0) while H2O and atomic O interact strongly. At oxygen vacancies on a reduced ZnO(10 (1$) over bar0) surface, N-2 and H2O do not interact while atomic O, O-2, and O-3 readily bind to or strongly react with the vacancy. The study also finds that O-O complexes are formed on the surface.