2, POSTECH, Pohang, , Korea (the Republic of)
3, UNIST, Ulsan, , Korea (the Republic of)
Oxygen-conducting solid oxide fuel cells (SOFCs) have attracted a lot of researchers as an alternative power source because they have high energy conversion efficiency and no use of precious metal catalysts. The high operating temperatures (800-1000°C), however, hinder durability and low fabrication costs of the SOFCs. Proton-conducting SOFCs is an alternative solution due to their low operating temperatures (400-600°C) .
BaCe1-x-yZrxYyO3 is a combination BaCeO3 and BaZrO3 with Y as a dopant. BaCeO3 shows high conductivity but low stability, while BaZrO3 shows good stability but low grain boundary conductivity . BaCe1-x-yZrxYyO3 can overcome the weak points of the two oxides. The material, however, shows many different configurations of Ce, Zr, and Y in the B site of the ABO3 perovskite structure. We employed a genetic algorithm and lattices dynamics to find an energetically favorable solid solution structure that can represent the BaCe1-x-yZrxYyO3 solid solution. The electronic information of the solid solution was obtained by density functional theory.
 W. Sun, M. Liu and W. Liu, Adv. Energy Mater., 2013, 3, 1041.
 Lei Yang, Shizhong Wang, Kevin Blinn, Mingfei Liu, Ze Liu, Zhe Cheng, Meilin Liu, Science, 2009, 326, 9127.