A new perspective of co-doping and Nd segregation effect on proton stability and transportation in Y and Nd co-doped BaCeO3

被引：26

作者：

He, Lei ^{[1
]}

Xuan, Yan ^{[1
]}

Zhang, Feng ^{[1
]}

Wang, Xue ^{[1
]}

Pan, Huaqing ^{[1
]}

Ren, Junfeng ^{[1
]}

Chen, Meina ^{[1
]}

机构：

[1] Shandong Normal Univ, Sch Phys & Elect, Jinan 250358, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2021年 / 46卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Solid oxide fuel cells; Co-doping effect; Proton stability; Proton transportation; Nd segregation; CHEMICAL-STABILITY; GRAIN-BOUNDARY; ELECTROCHEMICAL PERFORMANCE; ELECTRICAL-CONDUCTIVITY; CRYSTAL-STRUCTURE; OXIDE; BAZRO3; SURFACE; HYDRATION; BACE0.8Y0.2O3-DELTA;

D O I：

10.1016/j.ijhydene.2020.09.168

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：1096 / 1105

页数：10

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