Theoretical studies on the stabilities and reactivities of Ta3N5 (100) surfaces

The surface stabilities and reactivities of Ta3N5 have been theoretically examined. The stabilities of (100), (010) and (001) surfaces are investigated by comparing the surface energies and it is found that (100) surface is the most stable one. Following to the above studies, surface reactivities for oxygen reduction reaction on (100) surface have been discussed by analyzing the band structures and O-2-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. (C) 2013 Elsevier B. V. All rights reserved.