Theoretical study on the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(110) surface
作者： Jiajia Wang , Aibin Ma , Zhaosheng Li , Jinghua Jiang , Jianyong Feng
DOI: 10.1039/C5CP07958F
关键词:
摘要: A recent experiment revealed that the Ta3N5 semiconductor with orientation along (110) surface exhibited improved photoelectrochemical activities, but role of in activity remains unclear. In this study, density functional theory calculations were performed to investigate stabilities, electronic structures and water splitting behavior Ta3N5(110) without oxygen impurities. The results showed that, on clean impurity containing surfaces, energy barriers as low 0.05 0.06 eV, respectively, suggesting is a promising candidate for splitting. lower may be ascribed easy migration H atom from Ta nearby N atom. Furthermore, energies contained less impurities, which accordance experimental observations.
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