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

Materials, Manufacturing, & Bioenergy S&T

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

2 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
Article number	113501
Journal	Journal of the Electrochemical Society
Volume	170
Issue number	11
Early online date	Nov 6 2023
DOIs	https://doi.org/10.1149/1945-7111/ad0722
State	Published - Nov 6 2023

INL Publication Number

INL/JOU-23-72246
153041

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10.1149/1945-7111/ad0722

Cite this

@article{43f190a922594091b8d69459b4c95780,

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 = "Funding Information: This work is supported through the Idaho National Laboratory (INL) Laboratory Directed Research \& Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07–05ID14517. This research made use of Idaho National Laboratory's High Performance Computing systems located at the Collaborative Computing Center and supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities under Contract No. DE-AC07-05ID14517. Publisher Copyright: {\textcopyright} 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.",

year = "2023",

month = nov,

day = "6",

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

language = "English",

volume = "170",

journal = "Journal of the Electrochemical Society",

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TY - JOUR

T1 - Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

AU - Gaikwad, Prashik S.

AU - Pawar, Gorakh

AU - Shin, Yun Kyung

AU - Hossain, Md Jamil

AU - van Duin, Adri

N1 - Funding Information: This work is supported through the Idaho National Laboratory (INL) Laboratory Directed Research & Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07–05ID14517. This research made use of Idaho National Laboratory's High Performance Computing systems located at the Collaborative Computing Center and supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities under Contract No. DE-AC07-05ID14517. Publisher Copyright: © 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.

PY - 2023/11/6

Y1 - 2023/11/6

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.

UR - https://www.scopus.com/pages/publications/85177495145

U2 - 10.1149/1945-7111/ad0722

DO - 10.1149/1945-7111/ad0722

M3 - Article

AN - SCOPUS:85177495145

SN - 0013-4651

VL - 170

JO - Journal of the Electrochemical Society

JF - Journal of the Electrochemical Society

IS - 11

M1 - 113501

ER -

Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

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