The Relationship between Stability and Ion Conduction of Trivalent Cation Doped Ceria

Abstract

This research aims to study the stability of CeO2 structure which doped with trivalent oxide which become Ce1-xMxO2- ( M= Lu3+, Yb3+, Er3+, Y3+, Gd3+, Eu3+, Sm3+, dan La3+) compound through atomistic simulation, the value of x present the concentration number of the substitution dopant of Ce4+ partially and the concentration of the dopant is limited to 10%. This research is explorative theoretical using methods of computational chemistry by atomistic simulating using GULP. The objects in this study was 8 trivalent oxide with the short-range potential as the input data. Potential short-range used in this study is the Buckingham potential. The results of geometry optimization at a constant pressure showed the differences between cell parameters of doped CeO2 before and after the atomistic simulation corresponds with the experimental results is only 0.02%. The results showed that the stability of doped CeO2 structure is decreased with increasing concentrations of dopants. A decrease int he stability of CeO2 doped with Lu, Ce, Er, Gd, Eu, Nd and La is greater than the decrease in the stability of CeO2 doped with Sm, Y and Yb.