Effects of Sm doping content on the ionic conduction of CeO2 in SOFCs from first principles

Sm-doping effects on ionic conduction of the CeO2 electrolyte in solid oxide fuel cells (SOFCs) are investigated using the first-principles calculations. We focus on the influence of the Sm content on ionic conductivity in Sm-doped ceria (SDC). In previous studies, the Sm-doping effects are attributed to the increase in the oxygen vacancies induced by Sm3+. However, our investigations reveal that Sm doping contents play multiple roles in affecting the ionic conductivity. First, the activity of oxygen migration can be controlled by the Sm concentration. Second, the association energy between the dopant and oxygen vacancies, which is very important for O conductivity in SDC, can also be tuned by changing the dopant content. In addition, oxygen-rich and oxygen-poor conditions will significantly modify the band structures of SDC. Our work is helpful to understand the mechanism of high ionic conductivity in the electrolyte of Sm-doped ceria in SOFCs. Published by AIP Publishing.