First-principles study the behavior of oxygen vacancy on the surface of ZrO2 and Zr0.97M0.03O2

ZrO2 is an important functional material, the structure variation can greatly influence on its natural properties. As a catalytic material, the existence of oxygen vacancy can enhance the catalytic activity. As optical materials, the existence of oxygen vacancy has an important effect on optical performance. Due to the important role of oxygen vacancy, this paper has studied the oxygen vacancy systematically by first principles calculation. This work demonstrates that the oxygen vacancy is easier to appear on the ZrO2(111) surface. The calculated value of Evac for the undoped ZrO2 system is −2.33 eV per vacancy, and the O vacancy formation energies are −2.54 eV and −2.91 eV for the Ti and Pr-doped systems, respectively. This shows that it is easier to reduce in Ti and Pr-doped systems than pure ZrO2, it suggests that it is possible to increase the oxygen storage capacity by dissolving Ti and Pr into ZrO2.