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Title: Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations

Abstract

Batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stability of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ∼0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ∼1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for themore » Al3+ ion migration in the Mn2O4 spinel is very high (∼1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.« less

Authors:
 [1];  [2];  [2];  [2];  [1];  [2];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1214558
Alternate Identifier(s):
OSTI ID: 1512123
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE

Citation Formats

Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, and Persson, Kristin A. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations. United States: N. p., 2014. Web. doi:10.1039/C4EE03389B.
Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, & Persson, Kristin A. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations. United States. doi:10.1039/C4EE03389B.
Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, and Persson, Kristin A. Tue . "Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations". United States. doi:10.1039/C4EE03389B. https://www.osti.gov/servlets/purl/1214558.
@article{osti_1214558,
title = {Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations},
author = {Liu, Miao and Rong, Ziqin and Malik, Rahul and Canepa, Pieremanuele and Jain, Anubhav and Ceder, Gerbrand and Persson, Kristin A.},
abstractNote = {Batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stability of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ∼0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ∼1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for the Al3+ ion migration in the Mn2O4 spinel is very high (∼1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.},
doi = {10.1039/C4EE03389B},
journal = {Energy & Environmental Science},
number = 3,
volume = 8,
place = {United States},
year = {2014},
month = {12}
}

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Cited by: 72 works
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Figures / Tables:

Fig. 1 Fig. 1 : The spinel crystal structure where the ‘A’ atoms occupy the tetrahedral sites, and the ‘B’ atoms occupy the octahedral site. Throughout this paper, the ‘A’ atoms are multivalent intercalating ions selected from the set {Mg2+, Ca2+, Zn2+, Y3+, Al3+}, and the ‘B’ atoms are transition redox-active ions,more » selected from the set {Ti, V, Cr, Mn, Fe, Co, Ni}.« less

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    • DOI: 10.1039/c9cc09510a

    Crystal water for high performance layered manganese oxide cathodes in aqueous rechargeable zinc batteries
    journal, January 2019

    • Nam, Kwan Woo; Kim, Heejin; Choi, Jin Hyeok
    • Energy & Environmental Science, Vol. 12, Issue 6
    • DOI: 10.1039/c9ee00718k

    Different positive electrode materials in organic and aqueous systems for aluminium ion batteries
    journal, January 2019

    • Ru, Yue; Zheng, Shasha; Xue, Huaiguo
    • Journal of Materials Chemistry A, Vol. 7, Issue 24
    • DOI: 10.1039/c9ta01550g

    Zinc-based spinel cathode materials for magnesium rechargeable batteries: toward the reversible spinel–rocksalt transition
    journal, January 2019

    • Shimokawa, Kohei; Atsumi, Taruto; Harada, Maho
    • Journal of Materials Chemistry A, Vol. 7, Issue 19
    • DOI: 10.1039/c9ta02281c

    Multivalent metal ion hybrid capacitors: a review with a focus on zinc-ion hybrid capacitors
    journal, January 2019

    • Dong, Liubing; Yang, Wang; Yang, Wu
    • Journal of Materials Chemistry A, Vol. 7, Issue 23
    • DOI: 10.1039/c9ta02678a

    Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies
    journal, March 2017

    • Green, M. L.; Choi, C. L.; Hattrick-Simpers, J. R.
    • Applied Physics Reviews, Vol. 4, Issue 1
    • DOI: 10.1063/1.4977487

    Towards Al 3+ Mobility in Crystalline Solids: Critical Review and Analysis
    journal, April 2019

    • Nestler, Tina; Fedotov, Stanislav; Leisegang, Tilmann
    • Critical Reviews in Solid State and Materials Sciences, Vol. 44, Issue 4
    • DOI: 10.1080/10408436.2018.1490248

    Energy storage through intercalation reactions: electrodes for rechargeable batteries
    journal, December 2016

    • Massé, Robert C.; Liu, Chaofeng; Li, Yanwei
    • National Science Review, Vol. 4, Issue 1
    • DOI: 10.1093/nsr/nww093

    Post-Li batteries: promises and challenges
    journal, July 2019

    • Ponrouch, Alexandre; Palacín, M. Rosa
    • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152
    • DOI: 10.1098/rsta.2018.0297

    Understanding intercalation compounds for sodium-ion batteries and beyond
    journal, July 2019

    • Kaufman, Jonas L.; Vinckevičiūtė, Julija; Krishna Kolli, Sanjeev
    • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152
    • DOI: 10.1098/rsta.2019.0020

    The Solid-Electrolyte Interphase Formation Reactions of Ethylene Sulfate and Its Synergistic Chemistry with Prop-1-ene-1,3-Sultone in Lithium-Ion Cells
    journal, January 2017

    • Hall, David S.; Allen, J. P.; Glazier, Stephen L.
    • Journal of The Electrochemical Society, Vol. 164, Issue 14
    • DOI: 10.1149/2.0181714jes

    On the Reliability of Half-Cell Tests for Monovalent (Li + , Na + ) and Divalent (Mg 2+ , Ca 2+ ) Cation Based Batteries
    journal, January 2017

    • Tchitchekova, D. S.; Monti, D.; Johansson, P.
    • Journal of The Electrochemical Society, Vol. 164, Issue 7
    • DOI: 10.1149/2.0411707jes

    Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte
    journal, January 2019

    • Lau, Ka-Cheong; Seguin, Trevor J.; Carino, Emily V.
    • Journal of The Electrochemical Society, Vol. 166, Issue 8
    • DOI: 10.1149/2.0751908jes

      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.