ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
CONTENT TYPES

First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures

View Author Information
Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan
§ Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba, 305-0047, Japan
JST PRESTO, Kawaguchi, Saitama 332-0012, Japan
School of Information Science & Technology, East China Normal University, Shanghai 200241, China
*E-mail: [email protected] (K. Shitara).
*E-mail: [email protected] (I. Tanaka).
Cite this: Chem. Mater. 2017, 29, 8, 3763–3768
Publication Date (Web):March 29, 2017
https://doi.org/10.1021/acs.chemmater.7b00846
Copyright © 2017 American Chemical Society

    Article Views

    850

    Altmetric

    -

    Citations

    LEARN ABOUT THESE METRICS
    Other access options
    Supporting Info (1)»

    Abstract

    Abstract Image

    Quality oxide-ion conductors are essential for clean-energy applications. Rare-earth-stabilized bismuth sesquioxide, δ-Bi2O3, exhibits a much greater oxide-ion conductivity at high temperatures than commonly used ZrO2- or CeO2-based electrolytes, but it suffers from serious conductivity degradation while annealing at moderate temperatures of ∼773 K, which is the target temperature for many applications. Here, we demonstrate that a novel set of solute elements for δ-Bi2O3 can significantly enhance the long-term stability at 773 K. A pure oxide-ion conductivity of 0.035 S/cm at 773 K remains unchanged during annealing for 100 h, which is five times greater than the best known solid-state oxide materials after long-term annealing. For materials design, we explore a range of chemical spaces using theoretical methods based on first-principles calculations. The order–disorder transition temperature of the anion sublattice, oxygen-ion diffusivity, and solution free energy are used as descriptors. The design concept is verified experimentally.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Supporting Information

    ARTICLE SECTIONS
    Jump To

    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.chemmater.7b00846.

    • Additional texts and three figures related to experimental results of Bi2O3 samples and structures for first-principles calculations (PDF)

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

    This article is cited by 26 publications.

    1. Incheol Jeong, Changho Yeon, Chan-Woo Lee, Kang Taek Lee. Accurate and Efficient Prediction of Highly Disordered Bi2O3 with Optimum Structure Pool: Combined Approach of the Special Quasirandom Structure Method and Structure Sampling. The Journal of Physical Chemistry C 2022, 126 (44) , 18885-18892. https://doi.org/10.1021/acs.jpcc.2c05757
    2. Joohwi Lee, Nobuko Ohba, Ryoji Asahi. Design Rules for High Oxygen-Ion Conductivity in Garnet-Type Oxides. Chemistry of Materials 2020, 32 (4) , 1358-1370. https://doi.org/10.1021/acs.chemmater.9b02044
    3. Reginald Paul and Venkataraman Thangadurai . Formulation of a Statistical Mechanical Theory To Understand the Li Ion Conduction in Crystalline Electrolytes: A Case Study on Li-Stuffed Garnets. The Journal of Physical Chemistry C 2017, 121 (32) , 17137-17142. https://doi.org/10.1021/acs.jpcc.7b05837
    4. Yuan Gao, Ling Huang, Qingzhuo Li, Wei Liu, Jianpeng Chen, Shouqi Wang, Binyi Zhang, Jiutao Gao, Chang-Jiu Li, Cheng-Xin Li. Highly conductive and stable ErxCe0.05Bi0.95-xO1.5+δ solid electrolytes for low-temperature solid-oxide fuel cells. International Journal of Hydrogen Energy 2024, 50 , 1329-1340. https://doi.org/10.1016/j.ijhydene.2023.10.269
    5. Kazuki Shitara, Akihide Kuwabara, Naoyoshi Nunotani, Muhammad Radzi Iqbal Bin Misran, Miki Inada, Tomoki Uchiyama, Yoshiharu Uchimoto, Nobuhito Imanaka. Mechanisms of point defect formation and ionic conduction in divalent cation-doped lanthanum oxybromide: first-principles and experimental study. Dalton Transactions 2023, 52 (41) , 14822-14829. https://doi.org/10.1039/D3DT01640D
    6. Yuan Gao, Mengxi Zhong, Jianpeng Chen, Shouqi Wang, Binyi Zhang, Qingzhuo Li, Wei Liu, Jiu-Tao Gao, Cheng-Xin Li, Chang-Jiu Li. Stabilities and performance of single cubic phase dysprosium and zirconium co-doped bismuth oxide electrolytes for low temperature solid oxide fuel cells. Materials Advances 2023, 4 (13) , 2839-2852. https://doi.org/10.1039/D3MA00034F
    7. Incheol Jeong, Seung Jin Jeong, Byung-Hyun Yun, Jong-Won Lee, Chan-Woo Lee, WooChul Jung, Kang Taek Lee. Physically driven enhancement of the stability of Bi2O3-based ionic conductors via grain boundary engineering. NPG Asia Materials 2022, 14 (1) https://doi.org/10.1038/s41427-022-00402-7
    8. Hsiu-Na Lin, Chung-Kwei Lin, Pei-Jung Chang, Wei-Min Chang, Alex Fang, Chin-Yi Chen, Chia-Chun Yu, Pee-Yew Lee. Effect of Tantalum Pentoxide Addition on the Radiopacity Performance of Bi2O3/Ta2O5 Composite Powders Prepared by Mechanical Milling. Materials 2021, 14 (23) , 7447. https://doi.org/10.3390/ma14237447
    9. M.A.K. Yousaf Shah, Zuhra Tayyab, Sajid Rauf, Muhammad Yousaf, Naveed Mushtaq, Muhammad Ali Imran, Peter D. Lund, Muhammad Imran Asghar, Bin Zhu. Interface engineering of bi-layer semiconductor SrCoSnO3-δ-CeO2-δ heterojunction electrolyte for boosting the electrochemical performance of low-temperature ceramic fuel cell. International Journal of Hydrogen Energy 2021, 46 (68) , 33969-33977. https://doi.org/10.1016/j.ijhydene.2021.07.204
    10. Kazuki Shitara, Masato Yoshiya, Junko Umeda, Katsuyoshi Kondoh. Substantial role of charge transfer on the diffusion mechanism of interstitial elements in α-titanium: A First-principles study. Scripta Materialia 2021, 203 , 114065. https://doi.org/10.1016/j.scriptamat.2021.114065
    11. Sikhumbuzo M. Masina, Caren Billing, Rudolph M. Erasmus, David G. Billing. Insights on the phase transitions, stability and conductivity in the Bi2O3-WO3 system. Journal of Electroceramics 2021, 46 (2) , 47-56. https://doi.org/10.1007/s10832-021-00243-w
    12. Naeemakhtar Momin, J. Manjanna, K.S. Rane, Amit Kumar, S. Senthilkumar, S.T. Aruna. Structural and ionic conductivity of Cu-doped titania (Ti0.95Cu0.05O2−δ) for high temperature energy devices. Ceramics International 2021, 47 (7) , 10284-10290. https://doi.org/10.1016/j.ceramint.2020.06.277
    13. Donglin Han, Xin Liu, Tor Svendsen Bjørheim, Tetsuya Uda. Yttrium‐Doped Barium Zirconate‐Cerate Solid Solution as Proton Conducting Electrolyte: Why Higher Cerium Concentration Leads to Better Performance for Fuel Cells and Electrolysis Cells. Advanced Energy Materials 2021, 11 (8) https://doi.org/10.1002/aenm.202003149
    14. Kazuki Shitara, Akihide Kuwabara, Keisuke Hibino, Kotaro Fujii, Masatomo Yashima, James R. Hester, Masanori Umeda, Naoyoshi Nunotani, Nobuhito Imanaka. Ionic conduction mechanism in Ca-doped lanthanum oxychloride. Dalton Transactions 2021, 50 (1) , 151-156. https://doi.org/10.1039/D0DT02502J
    15. Masato Matsubara, Akitoshi Suzumura, Nobuko Ohba, Ryoji Asahi. Identifying superionic conductors by materials informatics and high-throughput synthesis. Communications Materials 2020, 1 (1) https://doi.org/10.1038/s43246-019-0004-7
    16. Masayuki Karasuyama, Hiroki Kasugai, Tomoyuki Tamura, Kazuki Shitara. Computational design of stable and highly ion-conductive materials using multi-objective bayesian optimization: Case studies on diffusion of oxygen and lithium. Computational Materials Science 2020, 184 , 109927. https://doi.org/10.1016/j.commatsci.2020.109927
    17. Sana Ullah Asif, Jian Wang, Yinjie Qian, Dandan Gao, Rabia Bashir, Muhammad Kashif Bilal, Javed Ahmad, Muhammad Qadeer Awan, Wanbiao Hu. Phonon vibrations and photoluminescence emissions and their correlations with the electrical properties in Er3+ doped Bi3YO6 oxide-ion conductors. Solid State Ionics 2020, 344 , 115092. https://doi.org/10.1016/j.ssi.2019.115092
    18. Joohwi Lee, Nobuko Ohba, Ryoji Asahi. First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln 3 GaO 6. Science and Technology of Advanced Materials 2019, 20 (1) , 144-159. https://doi.org/10.1080/14686996.2019.1578183
    19. Joohwi Lee, Nobuko Ohba, Ryoji Asahi. Oxygen conduction mechanism in Ca3Fe2Ge3O12 garnet-type oxide. Scientific Reports 2019, 9 (1) https://doi.org/10.1038/s41598-019-39288-x
    20. Wenjing Dong, Yuzhu Tong, Bin Zhu, Haibo Xiao, Lili Wei, Chao Huang, Baoyuan Wang, Xunying Wang, Jung-Sik Kim, Hao Wang. Semiconductor TiO 2 thin film as an electrolyte for fuel cells. Journal of Materials Chemistry A 2019, 7 (28) , 16728-16734. https://doi.org/10.1039/C9TA01941C
    21. Hiroki Moriwake, Ayako Konishi, Takafumi Ogawa, Craig A.J. Fisher, Akihide Kuwabara, Desheng Fu. First-principles study of the ferroelectric phase of AgNbO3. 2019, 137-159. https://doi.org/10.1016/B978-0-12-814499-2.00008-6
    22. Donglin Han, Shigeaki Uemura, Chihiro Hiraiwa, Masatoshi Majima, Tetsuya Uda. Detrimental Effect of Sintering Additives on Conducting Ceramics: Yttrium‐Doped Barium Zirconate. ChemSusChem 2018, 11 (23) , 4102-4113. https://doi.org/10.1002/cssc.201801837
    23. Johan Klarbring, Sergei I. Simak. Phase Stability of Dynamically Disordered Solids from First Principles. Physical Review Letters 2018, 121 (22) https://doi.org/10.1103/PhysRevLett.121.225702
    24. A. Concha-Balderrama, H. A. Martinez-Rodriguez, G. Rojas-George, H. E. Esparza-Ponce, V. Orozco-Carmona, P. Pizá-Ruiz, M. H. Bocanegra-Bernal, A. Reyes-Rojas. Enhanced Ionic Transport and Compressive Residual Stress in Er-Doped Bi2O3 with Lower Er3+ Concentrations. Journal of Electronic Materials 2018, 47 (9) , 5422-5432. https://doi.org/10.1007/s11664-018-6441-0
    25. Joohwi Lee, Nobuko Ohba, Ryoji Asahi. Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining. RSC Advances 2018, 8 (45) , 25534-25545. https://doi.org/10.1039/C8RA02958J
    26. Donglin Han, Kohei Kato, Tetsuya Uda. La 2 (Nb 1−x Y x ) 2 O 7−δ : discovery of a novel fluorite structure-based ionic conductor. Chemical Communications 2017, 53 (94) , 12684-12687. https://doi.org/10.1039/C7CC07609F

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect