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.
引用
收藏
页数：7
相关论文
共 50 条
  • [21] Interpretation of microstructural evolution using dynamic materials modeling
    Sudipto Ghosh
    Metallurgical and Materials Transactions A, 2000, 31 : 2973 - 2974
  • [22] Development of oxide-based materials for oxygen reduction and oxygen evolution reactions
    Atanassov, Plamen
    Serov, Alexey
    Matanovic, Ivana
    Roy, Aaron
    Andersen, Nalin
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
  • [23] N/P-doped NiFeV oxide nanosheets with oxygen vacancies as an efficient electrocatalyst for the oxygen evolution reaction
    Zhang, Jingyuan
    Ma, Zhen
    Wang, Lanqi
    Ni, Hui
    Yu, Jianing
    Zhao, Bin
    DALTON TRANSACTIONS, 2024, 53 (20) : 8756 - 8763
  • [24] Modeling Electrokinetics of Oxygen Electrodes in Solid Oxide Electrolyzer Cells
    Cook, Korey
    Wrubel, Jacob
    Ma, Zhiwen
    Huang, Kevin
    Jin, Xinfang
    JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2021, 168 (11)
  • [25] Photoinduced Mitigation of Solid Oxide Electrolysis Cell Degradation: Light Healing Effect on Oxygen Vacancies
    Deng, Guangyu
    Mei, Jinhao
    Xie, Yin
    Han, Junchou
    Wang, Menglin
    Xu, Chenyu
    Zhang, Yanwei
    ACS APPLIED ENERGY MATERIALS, 2024, 7 (02) : 373 - 379
  • [26] Study on oxygen vacancies in gallium oxide nanostructures
    Gou, Anqi
    Cheng, Yi
    Zhu, Fanghao
    Yu, Tao
    Yin, Hongming
    Che, Li
    Chen, Jixiang
    Zhang, Xizhen
    JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 2023, 34 (12)
  • [27] ENTHALPY OF FORMATION OF OXYGEN VACANCIES IN BARIUM OXIDE
    HOLLOWAY, H
    JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (11): : 2820 - &
  • [28] Electronic Structure of Aluminum Oxide with Oxygen Vacancies
    M. A. Korotin
    E. Z. Kurmaev
    Physics of Metals and Metallography, 2018, 119 : 707 - 712
  • [29] Stability of oxygen vacancies at metal/oxide interfaces
    Zheng, Xingwen
    Yang, Ying
    Fang, Changfeng
    Liu, Xiaohui
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (29) : 19970 - 19975
  • [30] Electronic Structure of Aluminum Oxide with Oxygen Vacancies
    Korotina, M. A.
    Kurmaeva, E. Z.
    PHYSICS OF METALS AND METALLOGRAPHY, 2018, 119 (08): : 707 - 712
12345