Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

被引：1
|
作者：
Gaikwad, Prashik S. [1 ]
Pawar, Gorakh [1 ]
Shin, Yun Kyung [2 ]
Hossain, Md. Jamil [2 ,3 ]
van Duin, Adri [2 ]
机构：
[1] Idaho Natl Lab, Dept Mat Sci & Mfg Engn, Idaho Falls, ID 83415 USA
[2] Penn State Univ, Dept Mech Engn, University Pk, PA 16802 USA
[3] Brown Univ, Sch Engn, Providence, RI 02912 USA
来源：
JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 2023年 / 170卷 / 11期
关键词：
REACTIVE FORCE-FIELD; ELECTROLYTE;
D O I：
10.1149/1945-7111/ad0722
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
SOEC is a promising H2 generation technology for mitigating climate change. Novel material design and optimization strategies, such as oxygen vacancy chemistries, can enhance SOEC efficiency. In this study, Monte Carlo-ReaxFF and eReaxFF simulations were used to study oxygen vacancies (Ov) and electron migration in BZY20 solid oxide material. Our results shows that Ov migrate towards the surface, increasing surface Ov concentration by 10%. Yttrium restricts electron mobility and functions as an electron trapping site, while Zr accelerates electron mobility and migration. These insights could improve solid-state electrolytes' electrochemical performance in renewable energy applications.
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页数：7
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