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DOE OSTI · 2204772

Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

Gaikwad, Prashik S. (ORCID:0000000179510115)·Pawar, Gorakh·Shin, Yun Kyung·Hossain, Md. Jamil·van Duin, Adri
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Abstract

SOEC is a promising H 2 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 (O v ) and electron migration in BZY20 solid oxide material. Our results shows that O v migrate towards the surface, increasing surface O v 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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13 HYDRO ENERGYelectron migrationmolecular dynamic simulationoxygen vacancysolid oxide materials

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Gaikwad, Prashik S. (ORCID:0000000179510115), Pawar, Gorakh, Shin, Yun Kyung, Hossain, Md. Jamil, van Duin, Adri. 2023-11-06. Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials. https://doi.org/10.1149/1945-7111%2Fad0722

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