Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

Prashik S. Gaikwad; Gorakh Pawar; Yun Kyung Shin; Md Jamil Hossain; Adri van Duin

doi:10.1149/1945-7111/ad0722

Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

Prashik S. Gaikwad, Gorakh Pawar, Yun Kyung Shin, Md Jamil Hossain, Adri van Duin

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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 (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.

Original language	English (US)
Article number	113501
Journal	Journal of the Electrochemical Society
Volume	170
Issue number	11
DOIs	https://doi.org/10.1149/1945-7111/ad0722
State	Published - 2023

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Renewable Energy, Sustainability and the Environment
Condensed Matter Physics
Surfaces, Coatings and Films
Electrochemistry
Materials Chemistry

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10.1149/1945-7111/ad0722

Cite this

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title = "Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials",

abstract = "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{\textquoteright} electrochemical performance in renewable energy applications.",

author = "Gaikwad, \{Prashik S.\} and Gorakh Pawar and Shin, \{Yun Kyung\} and Hossain, \{Md Jamil\} and \{van Duin\}, Adri",

note = "Publisher Copyright: {\textcopyright} 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.",

year = "2023",

doi = "10.1149/1945-7111/ad0722",

language = "English (US)",

volume = "170",

journal = "Journal of the Electrochemical Society",

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publisher = "Institute of Physics",

number = "11",

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AU - Gaikwad, Prashik S.

AU - Pawar, Gorakh

AU - Shin, Yun Kyung

AU - Hossain, Md Jamil

AU - van Duin, Adri

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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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VL - 170

JO - Journal of the Electrochemical Society

JF - Journal of the Electrochemical Society

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ER -

Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

Abstract

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