A new perspective of co-doping and Nd segregation effect on proton stability and transportation in Y and Nd co-doped BaCeO3. (1st January 2021)

• Record Type: Journal Article
• Authors: He, Lei; Xuan, Yan; Zhang, Feng; Wang, Xue; Pan, Huaqing; Ren, Junfeng; Chen, Meina
• Is Part Of: International journal of hydrogen energy. Volume 46:Number 1(2021)
• Page Start: 1096
• Page End: 1105
• Publication Date: 2021-01-01
• Subjects: Solid oxide fuel cells -- Co-doping effect -- Proton stability -- Proton transportation -- Nd segregation; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2020.09.168
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Bulk and surface properties of proton stability and transportation in Y and Nd co-doped BaCeO3 (BCYN), especially the effect of Nd segregation, were investigated by first-principles calculations. Since the structure of doped BaCeO3 at the operating temperature of proton-conducting has been unclear for a long time, we have summarized the latest experimental results and calculated the structure of the asymmetric BCYN for the first time. The results show that compared with Y, Nd doping promotes oxygen vacancy formation, however reduces proton stability. Our calculation can also provide a possible explanation for the formation of space charge layer at the grain boundary of doped BaCeO3 in experiment. Unlike the stable Y in BCYN, Nd is calculated to be easily segregated, which can facilitate both proton hydration and proton transportation near the surface. Moreover, Nd segregation at the grain boundary is predicted to be beneficial for proton transportation between grains. Highlights: Asymmetric BCYN structures based on experiments were calculated for the first time. Compared to Y, Nd promotes oxygen vacancy formation, but reduces proton stability. In BCYN, Nd tends to segregate to the surface however Y is likely to remain stable. Nd segregation facilitates proton hydration and transportation near the surface. Grain boundary Nd segregation may facilitate proton transportation between grains.