Theoretical studies on the stabilities and reactivities of Ta3N5 (1Â 0Â 0) surfaces

The surface stabilities and reactivities of Ta3N5 have been theoretically examined. The stabilities of (1 0 0), (0 1 0) and (0 0 1) surfaces are investigated by comparing the surface energies and it is found that (1 0 0) surface is the most stable one. Following to the above studies, surface reactivities for oxygen reduction reaction on (1 0 0) surface have been discussed by analyzing the band structures and O2-adsorption energies of a clean and defect surfaces. Through these studies, it has been clearly shown that the defect surfaces have higher reactivity than the clean surface.