IDEAS home Printed from https://ideas.repec.org/a/gam/jeners/v12y2019i16p3094-d256897.html
   My bibliography  Save this article

Defect, Diffusion and Dopant Properties of NaNiO 2 : Atomistic Simulation Study

Author

Listed:
  • Ruwani Kaushalya

    (Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Srilanka)

  • Poobalasuntharam Iyngaran

    (Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Srilanka)

  • Navaratnarajah Kuganathan

    (Department of Materials, Imperial College London, London SW7 2AZ, UK
    Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK)

  • Alexander Chroneos

    (Department of Materials, Imperial College London, London SW7 2AZ, UK
    Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK)

Abstract

Sodium nickelate, NaNiO 2 , is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion and dopant properties within the crystal. Here, we show that the lowest energy intrinsic defect process is the Na-Ni anti-site. The Na Frenkel, which introduces Na vacancies in the lattice, is found to be the second most favourable defect process and this process is higher in energy only by 0.16 eV than the anti-site defect. Favourable Na-ion diffusion barrier of 0.67 eV in the ab plane indicates that the Na-ion diffusion in this material is relatively fast. Favourable divalent dopant on the Ni site is Co 2+ that increases additional Na, leading to high capacity. The formation of Na vacancies can be facilitated by doping Ti 4+ on the Ni site. The promising isovalent dopant on the Ni site is Ga 3+ .

Suggested Citation

  • Ruwani Kaushalya & Poobalasuntharam Iyngaran & Navaratnarajah Kuganathan & Alexander Chroneos, 2019. "Defect, Diffusion and Dopant Properties of NaNiO 2 : Atomistic Simulation Study," Energies, MDPI, vol. 12(16), pages 1-10, August.
    • Handle: RePEc:gam:jeners:v:12:y:2019:i:16:p:3094-:d:256897
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1996-1073/12/16/3094/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1996-1073/12/16/3094/
    Download Restriction: no
    ---><---

    References listed on IDEAS

    as
    1. M. Armand & J.-M. Tarascon, 2008. "Building better batteries," Nature, Nature, vol. 451(7179), pages 652-657, February.
    2. J.-M. Tarascon & M. Armand, 2001. "Issues and challenges facing rechargeable lithium batteries," Nature, Nature, vol. 414(6861), pages 359-367, November.
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Navaratnarajah Kuganathan & Evangelos I. Gkanas & Alexander Chroneos, 2019. "Mg 6 MnO 8 as a Magnesium-Ion Battery Material: Defects, Dopants and Mg-Ion Transport," Energies, MDPI, vol. 12(17), pages 1-9, August.
    2. Navaratnarajah Kuganathan & Alexander Chroneos, 2020. "Defects and Dopants in CaFeSi 2 O 6 : Classical and DFT Simulations," Energies, MDPI, vol. 13(5), pages 1-16, March.
    3. Kobiny Antony Rex & Poobalasuntharam Iyngaran & Navaratnarajah Kuganathan & Alexander Chroneos, 2021. "Defect Properties and Lithium Incorporation in Li 2 ZrO 3," Energies, MDPI, vol. 14(13), pages 1-11, July.

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Zhi Chang & Huijun Yang & Xingyu Zhu & Ping He & Haoshen Zhou, 2022. "A stable quasi-solid electrolyte improves the safe operation of highly efficient lithium-metal pouch cells in harsh environments," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    2. Chao Wang & Ming Liu & Michel Thijs & Frans G. B. Ooms & Swapna Ganapathy & Marnix Wagemaker, 2021. "High dielectric barium titanate porous scaffold for efficient Li metal cycling in anode-free cells," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    3. Zhi Chang & Huijun Yang & Anqiang Pan & Ping He & Haoshen Zhou, 2022. "An improved 9 micron thick separator for a 350 Wh/kg lithium metal rechargeable pouch cell," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    4. Zhu, Xiaoqing & Wang, Zhenpo & Wang, Yituo & Wang, Hsin & Wang, Cong & Tong, Lei & Yi, Mi, 2019. "Overcharge investigation of large format lithium-ion pouch cells with Li(Ni0.6Co0.2Mn0.2)O2 cathode for electric vehicles: Thermal runaway features and safety management method," Energy, Elsevier, vol. 169(C), pages 868-880.
    5. He, Lihua & Xu, Shengming & Zhao, Zhongwei, 2017. "Suppressing the formation of Fe2P: Thermodynamic study on the phase diagram and phase transformation for LiFePO4 synthesis," Energy, Elsevier, vol. 134(C), pages 962-967.
    6. Wenlin Zhang & Yongqi Zhao & Yu Huo, 2020. "Effect of FSI Based Ionic Liquid on High Voltage Li-Ion Batteries," Energies, MDPI, vol. 13(11), pages 1-13, June.
    7. Xiao Zhu & Tuan K. A. Hoang & Pu Chen, 2017. "Novel Carbon Materials in the Cathode Formulation for High Rate Rechargeable Hybrid Aqueous Batteries," Energies, MDPI, vol. 10(11), pages 1-17, November.
    8. Samson Yuxiu Lai & Carmen Cavallo & Muhammad E. Abdelhamid & Fengliu Lou & Alexey Y. Koposov, 2021. "Advanced and Emerging Negative Electrodes for Li-Ion Capacitors: Pragmatism vs. Performance," Energies, MDPI, vol. 14(11), pages 1-24, May.
    9. Xing Zhao & Peng Wang & Yan Wang & Peipei Chao & Honglei Dong, 2023. "Coprecipitation Synthesis and Impedance Studies on Electrode Interface Characteristics of 0.5Li 2 MnO 3 ·0.5Li(Ni 0.44 Mn 0.44 Co 0.12 )O 2 Cathode Material," Energies, MDPI, vol. 16(16), pages 1-16, August.
    10. Hammond, Geoffrey P. & Hazeldine, Tom, 2015. "Indicative energy technology assessment of advanced rechargeable batteries," Applied Energy, Elsevier, vol. 138(C), pages 559-571.
    11. Minsung Baek & Jinyoung Kim & Kwanghoon Jeong & Seonmo Yang & Heejin Kim & Jimin Lee & Minkwan Kim & Ki Jae Kim & Jang Wook Choi, 2023. "Naked metallic skin for homo-epitaxial deposition in lithium metal batteries," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    12. Xiao, Feiyu & Xing, Bobin & Kong, Lingzhao & Xia, Yong, 2021. "Impedance-based diagnosis of internal mechanical damage for large-format lithium-ion batteries," Energy, Elsevier, vol. 230(C).
    13. Zeyan Zhou & Taotao Zeng & Haoran Zhang & Ding Chen, 2022. "Mesoporous VCN Nanobelts for High-Performance Flexible Zn-Ion Batteries," Energies, MDPI, vol. 15(13), pages 1-8, July.
    14. Gangbin Yan & George Kim & Renliang Yuan & Eli Hoenig & Fengyuan Shi & Wenxiang Chen & Yu Han & Qian Chen & Jian-Min Zuo & Wei Chen & Chong Liu, 2022. "The role of solid solutions in iron phosphate-based electrodes for selective electrochemical lithium extraction," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
    15. Mohammadmahdi Ghiji & Vasily Novozhilov & Khalid Moinuddin & Paul Joseph & Ian Burch & Brigitta Suendermann & Grant Gamble, 2020. "A Review of Lithium-Ion Battery Fire Suppression," Energies, MDPI, vol. 13(19), pages 1-30, October.
    16. Ziheng Zhang & Maxim Avdeev & Huaican Chen & Wen Yin & Wang Hay Kan & Guang He, 2022. "Lithiated Prussian blue analogues as positive electrode active materials for stable non-aqueous lithium-ion batteries," Nature Communications, Nature, vol. 13(1), pages 1-13, December.
    17. Jack E. N. Swallow & Michael W. Fraser & Nis-Julian H. Kneusels & Jodie F. Charlton & Christopher G. Sole & Conor M. E. Phelan & Erik Björklund & Peter Bencok & Carlos Escudero & Virginia Pérez-Dieste, 2022. "Revealing solid electrolyte interphase formation through interface-sensitive Operando X-ray absorption spectroscopy," Nature Communications, Nature, vol. 13(1), pages 1-14, December.
    18. Troy, Stefanie & Schreiber, Andrea & Reppert, Thorsten & Gehrke, Hans-Gregor & Finsterbusch, Martin & Uhlenbruck, Sven & Stenzel, Peter, 2016. "Life Cycle Assessment and resource analysis of all-solid-state batteries," Applied Energy, Elsevier, vol. 169(C), pages 757-767.
    19. Li Sheng & Qianqian Wang & Xiang Liu & Hao Cui & Xiaolin Wang & Yulong Xu & Zonglong Li & Li Wang & Zonghai Chen & Gui-Liang Xu & Jianlong Wang & Yaping Tang & Khalil Amine & Hong Xu & Xiangming He, 2022. "Suppressing electrolyte-lithium metal reactivity via Li+-desolvation in uniform nano-porous separator," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
    20. Linjing Zhang & Jiuchun Jiang & Weige Zhang, 2017. "Capacity Decay Mechanism of the LCO + NMC532/Graphite Cells Combined with Post-Mortem Technique," Energies, MDPI, vol. 10(8), pages 1-16, August.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jeners:v:12:y:2019:i:16:p:3094-:d:256897. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.