Dong-Gung Shin1 Yurie Kim2 Jason Kim3 Ki-Yung Kim1 Yeong-Cheol Kim1

1, KoreaTech, Cheonan, , Korea (the Republic of)
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) [1].
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 [2]. 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.

[1] W. Sun, M. Liu and W. Liu, Adv. Energy Mater., 2013, 3, 1041.
[2] Lei Yang, Shizhong Wang, Kevin Blinn, Mingfei Liu, Ze Liu, Zhe Cheng, Meilin Liu, Science, 2009, 326, 9127.