High Oxide-ion Conductivity in Cubic Perovskite Na- and Ga-doped BaZrO3

Akanksha Yadav; Yeting Wen; Xi Yang; Dunji Yu; Yan Chen; Kevin Huang

doi:10.1016/j.ssi.2025.116976

High Oxide-ion Conductivity in Cubic Perovskite Na- and Ga-doped BaZrO₃

Akanksha Yadav
, Yeting Wen
, Xi Yang
, Dunji Yu
, Yan Chen
, Kevin Huang

Materials Engineering

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

Abstract

Solid oxide ion electrolytes (SOEs) play a crucial role in determining the operating temperature, cost, and lifetime of solid oxide electrochemical devices. The most competitive SOEs are typically found in cubic-structured fluorides (e.g., ZrO₂-based and CeO₂-based) and perovskites (e.g., LaGaO₃-based and Ba(Zr,Ce)O₃-based). However, the discovery of new high-conductivity SOE systems has been very limited in the history of solid state ionics. Here, we explore a new cubic-structured perovskite, Ba_1-xNa_xZr_1-xGa_xO_3-x (BNZG), as a potential oxide-ion conductor. Compared to La_0.8Sr_0.2Ga_0.8Mg_0.2O_2.8 (LSGM), a state-of-the-art perovskite electrolyte, BNZG exhibits a comparable bulk ionic conductivity (∼0.01 S/cm at 600°C) while reducing Ga content by 40 %. Additionally, compared to BaZr_0.8Y_0.2O_2.9 (BZY), another widely studied perovskite electrolyte, BNZG shows excellent sinterability at lower temperatures. Ab Initio molecular dynamics (AIMD) simulations suggest that BNZG is an oxide-ion conductor, particularly at higher temperatures, which is also confirmed by high oxide-ion transport number (>0.99) and conductivity independent of oxygen and water vapor partial pressures. Furthermore, BNZG is stable in CO₂/air and compatible with active perovskite cathodes such as La_1-xSr_xCoO_3-δ without the use of barrier layer. We also show that the high grain-boundary resistance originated from Ga segregation could be one critical issue for BNZG application in intermediate temperature solid oxide cells.

Original language	English
Article number	116976
Journal	Solid State Ionics
Volume	429
DOIs	https://doi.org/10.1016/j.ssi.2025.116976
State	Published - Oct 2025

Funding

Kevin Huang reports financial support was provided by US Department of Energy. Kevin Huang reports a relationship with US Department of Energy that includes: funding grants. If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.This material is based upon work supported by the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE) under the Hydrogen and Fuel Cell Technologies Office (HFCTO) under Award Number DE-EE-0008842 and Office of Fossil Energy and Carbon Management under National Energy Technology Lab under award number DE-FE-0032111. We have used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The beam time was allocated to VULCAN on proposal number IPTS-32446.1. This material is based upon work supported by the U.S. Department of Energy 's Office of Energy Efficiency and Renewable Energy (EERE) under the Hydrogen and Fuel Cell Technologies Office (HFCTO) under Award Number DE-EE-0008842 and Office of Fossil Energy and Carbon Management under National Energy Technology Lab under award number DE-FE-0032111. We have used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The beam time was allocated to VULCAN on proposal number IPTS-32446.1.

Keywords

Bulk
Grain boundary
Ionic transport number
Molecular dynamics simulations
Oxide-ion conductivity

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10.1016/j.ssi.2025.116976

Cite this

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title = "High Oxide-ion Conductivity in Cubic Perovskite Na- and Ga-doped BaZrO3",

abstract = "Solid oxide ion electrolytes (SOEs) play a crucial role in determining the operating temperature, cost, and lifetime of solid oxide electrochemical devices. The most competitive SOEs are typically found in cubic-structured fluorides (e.g., ZrO2-based and CeO2-based) and perovskites (e.g., LaGaO3-based and Ba(Zr,Ce)O3-based). However, the discovery of new high-conductivity SOE systems has been very limited in the history of solid state ionics. Here, we explore a new cubic-structured perovskite, Ba1-xNaxZr1-xGaxO3-x (BNZG), as a potential oxide-ion conductor. Compared to La0.8Sr0.2Ga0.8Mg0.2O2.8 (LSGM), a state-of-the-art perovskite electrolyte, BNZG exhibits a comparable bulk ionic conductivity (∼0.01 S/cm at 600°C) while reducing Ga content by 40 \%. Additionally, compared to BaZr0.8Y0.2O2.9 (BZY), another widely studied perovskite electrolyte, BNZG shows excellent sinterability at lower temperatures. Ab Initio molecular dynamics (AIMD) simulations suggest that BNZG is an oxide-ion conductor, particularly at higher temperatures, which is also confirmed by high oxide-ion transport number (>0.99) and conductivity independent of oxygen and water vapor partial pressures. Furthermore, BNZG is stable in CO2/air and compatible with active perovskite cathodes such as La1-xSrxCoO3-δ without the use of barrier layer. We also show that the high grain-boundary resistance originated from Ga segregation could be one critical issue for BNZG application in intermediate temperature solid oxide cells.",

keywords = "Bulk, Grain boundary, Ionic transport number, Molecular dynamics simulations, Oxide-ion conductivity",

author = "Akanksha Yadav and Yeting Wen and Xi Yang and Dunji Yu and Yan Chen and Kevin Huang",

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year = "2025",

month = oct,

doi = "10.1016/j.ssi.2025.116976",

language = "English",

volume = "429",

journal = "Solid State Ionics",

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TY - JOUR

T1 - High Oxide-ion Conductivity in Cubic Perovskite Na- and Ga-doped BaZrO3

AU - Yadav, Akanksha

AU - Wen, Yeting

AU - Yang, Xi

AU - Yu, Dunji

AU - Chen, Yan

AU - Huang, Kevin

PY - 2025/10

Y1 - 2025/10

N2 - Solid oxide ion electrolytes (SOEs) play a crucial role in determining the operating temperature, cost, and lifetime of solid oxide electrochemical devices. The most competitive SOEs are typically found in cubic-structured fluorides (e.g., ZrO2-based and CeO2-based) and perovskites (e.g., LaGaO3-based and Ba(Zr,Ce)O3-based). However, the discovery of new high-conductivity SOE systems has been very limited in the history of solid state ionics. Here, we explore a new cubic-structured perovskite, Ba1-xNaxZr1-xGaxO3-x (BNZG), as a potential oxide-ion conductor. Compared to La0.8Sr0.2Ga0.8Mg0.2O2.8 (LSGM), a state-of-the-art perovskite electrolyte, BNZG exhibits a comparable bulk ionic conductivity (∼0.01 S/cm at 600°C) while reducing Ga content by 40 %. Additionally, compared to BaZr0.8Y0.2O2.9 (BZY), another widely studied perovskite electrolyte, BNZG shows excellent sinterability at lower temperatures. Ab Initio molecular dynamics (AIMD) simulations suggest that BNZG is an oxide-ion conductor, particularly at higher temperatures, which is also confirmed by high oxide-ion transport number (>0.99) and conductivity independent of oxygen and water vapor partial pressures. Furthermore, BNZG is stable in CO2/air and compatible with active perovskite cathodes such as La1-xSrxCoO3-δ without the use of barrier layer. We also show that the high grain-boundary resistance originated from Ga segregation could be one critical issue for BNZG application in intermediate temperature solid oxide cells.

AB - Solid oxide ion electrolytes (SOEs) play a crucial role in determining the operating temperature, cost, and lifetime of solid oxide electrochemical devices. The most competitive SOEs are typically found in cubic-structured fluorides (e.g., ZrO2-based and CeO2-based) and perovskites (e.g., LaGaO3-based and Ba(Zr,Ce)O3-based). However, the discovery of new high-conductivity SOE systems has been very limited in the history of solid state ionics. Here, we explore a new cubic-structured perovskite, Ba1-xNaxZr1-xGaxO3-x (BNZG), as a potential oxide-ion conductor. Compared to La0.8Sr0.2Ga0.8Mg0.2O2.8 (LSGM), a state-of-the-art perovskite electrolyte, BNZG exhibits a comparable bulk ionic conductivity (∼0.01 S/cm at 600°C) while reducing Ga content by 40 %. Additionally, compared to BaZr0.8Y0.2O2.9 (BZY), another widely studied perovskite electrolyte, BNZG shows excellent sinterability at lower temperatures. Ab Initio molecular dynamics (AIMD) simulations suggest that BNZG is an oxide-ion conductor, particularly at higher temperatures, which is also confirmed by high oxide-ion transport number (>0.99) and conductivity independent of oxygen and water vapor partial pressures. Furthermore, BNZG is stable in CO2/air and compatible with active perovskite cathodes such as La1-xSrxCoO3-δ without the use of barrier layer. We also show that the high grain-boundary resistance originated from Ga segregation could be one critical issue for BNZG application in intermediate temperature solid oxide cells.

KW - Bulk

KW - Grain boundary

KW - Ionic transport number

KW - Molecular dynamics simulations

KW - Oxide-ion conductivity

UR - https://www.scopus.com/pages/publications/105011391220

U2 - 10.1016/j.ssi.2025.116976

DO - 10.1016/j.ssi.2025.116976

M3 - Article

AN - SCOPUS:105011391220

SN - 0167-2738

VL - 429

JO - Solid State Ionics

JF - Solid State Ionics

M1 - 116976

ER -