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

Liu, Miao; Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele; Jain, Anubhav; Ceder, Gerbrand; Persson, Kristin A.

doi:10.1039/C4EE03389B

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

Journal Article · Tue Dec 16 00:00:00 EST 2014 · Energy & Environmental Science

DOI:https://doi.org/10.1039/C4EE03389B· OSTI ID:1214558

Liu, Miao ^[1]; Rong, Ziqin ^[2]; Malik, Rahul ^[2]; Canepa, Pieremanuele ^[2]; Jain, Anubhav ^[1]; Ceder, Gerbrand ^[2]; Persson, Kristin A. ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

In this study, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1214558

Alternate ID(s):: OSTI ID: 1512123

Journal Information:: Energy & Environmental Science, Journal Name: Energy & Environmental Science Journal Issue: 3 Vol. 8; ISSN EESNBY; ISSN 1754-5692

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries Torres, A.; Luque, F. J.; Tortajada, J. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-46002-4	journal	July 2019
First-principles evaluation of multi-valent cation insertion into orthorhombic V ₂ O ₅ Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele; Malik, Rahul Chemical Communications, Vol. 51, Issue 71 https://doi.org/10.1039/c5cc04947d	journal	January 2015
A crystalline Cu–Sn–S framework for high-performance lithium storage Nie, Lina; Zhang, Yu; Ye, Kaiqi Journal of Materials Chemistry A, Vol. 3, Issue 38 https://doi.org/10.1039/c5ta04699h	journal	January 2015
Screening for positive electrodes for magnesium batteries: a protocol for studies at elevated temperatures Duffort, Victor; Sun, Xiaoqi; Nazar, Linda F. Chemical Communications, Vol. 52, Issue 84 https://doi.org/10.1039/c6cc05363g	journal	January 2016
In quest of cathode materials for Ca ion batteries: the CaMO ₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni) Arroyo-de Dompablo, M. E.; Krich, C.; Nava-Avendaño, J. Physical Chemistry Chemical Physics, Vol. 18, Issue 29 https://doi.org/10.1039/c6cp03381d	journal	January 2016
Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study Kulish, Vadym V.; Koch, Daniel; Manzhos, Sergei Phys. Chem. Chem. Phys., Vol. 19, Issue 8 https://doi.org/10.1039/c6cp08284j	journal	January 2017
A high capacity thiospinel cathode for Mg batteries Sun, Xiaoqi; Bonnick, Patrick; Duffort, Victor Energy & Environmental Science, Vol. 9, Issue 7 https://doi.org/10.1039/c6ee00724d	journal	January 2016
Evaluation of sulfur spinel compounds for multivalent battery cathode applications Liu, Miao; Jain, Anubhav; Rong, Ziqin Energy & Environmental Science, Vol. 9, Issue 10 https://doi.org/10.1039/c6ee01731b	journal	January 2016
A key concept of utilization of both non-Grignard magnesium chloride and imide salts for rechargeable Mg battery electrolytes Mandai, Toshihiko; Akita, Yasuhiro; Yagi, Shunsuke Journal of Materials Chemistry A, Vol. 5, Issue 7 https://doi.org/10.1039/c6ta10194a	journal	January 2017
Material design of high-capacity Li-rich layered-oxide electrodes: Li ₂ MnO ₃ and beyond Kim, Soo; Aykol, Muratahan; Hegde, Vinay I. Energy & Environmental Science, Vol. 10, Issue 10 https://doi.org/10.1039/c7ee01782k	journal	January 2017
MgFeSiO ₄ as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends Heath, Jennifer; Chen, Hungru; Islam, M. Saiful Journal of Materials Chemistry A, Vol. 5, Issue 25 https://doi.org/10.1039/c7ta03201c	journal	January 2017
Controlled hydroxy-fluorination reaction of anatase to promote Mg ²⁺ mobility in rechargeable magnesium batteries Ma, Jiwei; Koketsu, Toshinari; Morgan, Benjamin. J. Chemical Communications, Vol. 54, Issue 72 https://doi.org/10.1039/c8cc04136a	journal	January 2018
A critical review of cathodes for rechargeable Mg batteries Mao, Minglei; Gao, Tao; Hou, Singyuk Chemical Society Reviews, Vol. 47, Issue 23 https://doi.org/10.1039/c8cs00319j	journal	January 2018
Electrochemical calcium extraction from 1D-Ca ₃ Co ₂ O ₆ Tchitchekova, Deyana S.; Frontera, Carlos; Ponrouch, Alexandre Dalton Transactions, Vol. 47, Issue 33 https://doi.org/10.1039/c8dt01754a	journal	January 2018
Tailoring the electrochemical activity of magnesium chromium oxide towards Mg batteries through control of size and crystal structure Hu, Linhua; Johnson, Ian D.; Kim, Soojeong Nanoscale, Vol. 11, Issue 2 https://doi.org/10.1039/c8nr08347a	journal	January 2019
Exfoliation, point defects and hydrogen storage properties of monolayer TiS ₃ : an ab initio study Arsentev, M. Yu.; Petrov, A. V.; Missyul, A. B. RSC Advances, Vol. 8, Issue 46 https://doi.org/10.1039/c8ra04417a	journal	January 2018
A nonaqueous potassium-ion hybrid capacitor enabled by two-dimensional diffusion pathways of dipotassium terephthalate Luo, Yuwen; Liu, Luojia; Lei, Kaixiang Chemical Science, Vol. 10, Issue 7 https://doi.org/10.1039/c8sc04489a	journal	January 2019
Three-dimensional hollow spheres of the tetragonal-spinel MgMn ₂ O ₄ cathode for high-performance magnesium ion batteries Tao, Shi; Huang, Weifeng; Liu, Yushen Journal of Materials Chemistry A, Vol. 6, Issue 18 https://doi.org/10.1039/c8ta02284d	journal	January 2018
Mg ²⁺ storage and mobility in anatase TiO ₂ : the role of frustrated coordination McColl, Kit; Corà, Furio Journal of Materials Chemistry A, Vol. 7, Issue 8 https://doi.org/10.1039/c8ta09939a	journal	January 2019
Unraveling the role of structural water in bilayer V ₂ O ₅ during Zn ²⁺ -intercalation: insights from DFT calculations Wu, Tao; Zhu, Kaiyue; Qin, Changyong Journal of Materials Chemistry A, Vol. 7, Issue 10 https://doi.org/10.1039/c8ta12014e	journal	January 2019
Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries Koettgen, Julius; Bartel, Christopher J.; Ceder, Gerbrand Chemical Communications, Vol. 56, Issue 13 https://doi.org/10.1039/c9cc09510a	journal	January 2020
Modifications in coordination structure of Mg[TFSA] ₂ -based supporting salts for high-voltage magnesium rechargeable batteries Mandai, Toshihiko; Tatesaka, Kenji; Soh, Kenya Physical Chemistry Chemical Physics, Vol. 21, Issue 23 https://doi.org/10.1039/c9cp01400d	journal	January 2019
First-principles study on screening doped TiO ₂ (B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries Gao, Denglei; Wang, Yanlei; Kong, Jing Physical Chemistry Chemical Physics, Vol. 21, Issue 32 https://doi.org/10.1039/c9cp01885a	journal	January 2019
LiAl ₅ O ₈ as a potential coating material in lithium-ion batteries: a first principles study Mo, Sijia; Zhang, Bingkai; Zhang, Kecheng Physical Chemistry Chemical Physics, Vol. 21, Issue 25 https://doi.org/10.1039/c9cp02650a	journal	January 2019
Crystal water for high performance layered manganese oxide cathodes in aqueous rechargeable zinc batteries Nam, Kwan Woo; Kim, Heejin; Choi, Jin Hyeok Energy & Environmental Science, Vol. 12, Issue 6 https://doi.org/10.1039/c9ee00718k	journal	January 2019
Different positive electrode materials in organic and aqueous systems for aluminium ion batteries Ru, Yue; Zheng, Shasha; Xue, Huaiguo Journal of Materials Chemistry A, Vol. 7, Issue 24 https://doi.org/10.1039/c9ta01550g	journal	January 2019
Zinc-based spinel cathode materials for magnesium rechargeable batteries: toward the reversible spinel–rocksalt transition Shimokawa, Kohei; Atsumi, Taruto; Harada, Maho Journal of Materials Chemistry A, Vol. 7, Issue 19 https://doi.org/10.1039/c9ta02281c	journal	January 2019
Multivalent metal ion hybrid capacitors: a review with a focus on zinc-ion hybrid capacitors Dong, Liubing; Yang, Wang; Yang, Wu Journal of Materials Chemistry A, Vol. 7, Issue 23 https://doi.org/10.1039/c9ta02678a	journal	January 2019
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies Green, M. L.; Choi, C. L.; Hattrick-Simpers, J. R. Applied Physics Reviews, Vol. 4, Issue 1 https://doi.org/10.1063/1.4977487	journal	March 2017
Towards Al ³⁺ Mobility in Crystalline Solids: Critical Review and Analysis Nestler, Tina; Fedotov, Stanislav; Leisegang, Tilmann Critical Reviews in Solid State and Materials Sciences, Vol. 44, Issue 4 https://doi.org/10.1080/10408436.2018.1490248	journal	April 2019
Discovery and design of lithium battery materials via high-throughput modeling Wang, Xuelong; Xiao, Ruijuan; Li, Hong Chinese Physics B, Vol. 27, Issue 12 https://doi.org/10.1088/1674-1056/27/12/128801	journal	December 2018
Energy storage through intercalation reactions: electrodes for rechargeable batteries Massé, Robert C.; Liu, Chaofeng; Li, Yanwei National Science Review, Vol. 4, Issue 1 https://doi.org/10.1093/nsr/nww093	journal	December 2016
Post-Li batteries: promises and challenges Ponrouch, Alexandre; Palacín, M. Rosa Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152 https://doi.org/10.1098/rsta.2018.0297	journal	July 2019
Understanding intercalation compounds for sodium-ion batteries and beyond Kaufman, Jonas L.; Vinckevičiūtė, Julija; Krishna Kolli, Sanjeev Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152 https://doi.org/10.1098/rsta.2019.0020	journal	July 2019
The Solid-Electrolyte Interphase Formation Reactions of Ethylene Sulfate and Its Synergistic Chemistry with Prop-1-ene-1,3-Sultone in Lithium-Ion Cells Hall, David S.; Allen, J. P.; Glazier, Stephen L. Journal of The Electrochemical Society, Vol. 164, Issue 14 https://doi.org/10.1149/2.0181714jes	journal	January 2017
On the Reliability of Half-Cell Tests for Monovalent (Li ⁺ , Na ⁺ ) and Divalent (Mg ²⁺ , Ca ²⁺ ) Cation Based Batteries Tchitchekova, D. S.; Monti, D.; Johansson, P. Journal of The Electrochemical Society, Vol. 164, Issue 7 https://doi.org/10.1149/2.0411707jes	journal	January 2017
Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte Lau, Ka-Cheong; Seguin, Trevor J.; Carino, Emily V. Journal of The Electrochemical Society, Vol. 166, Issue 8 https://doi.org/10.1149/2.0751908jes	journal	January 2019
Potential-Dependent, Switchable Ion Selectivity in Aqueous Media Using Titanium Disulfide Srimuk, Pattarachai; Lee, Juhan; Fleischmann, Simon Universität des Saarlandes https://doi.org/10.22028/d291-28910	collection	January 2018
Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective Kulish, Vadym; Koch, Daniel; Manzhos, Sergei Energies, Vol. 10, Issue 12 https://doi.org/10.3390/en10122061	journal	December 2017
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes Hannah, Daniel C.; Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele arXiv https://doi.org/10.48550/arxiv.1804.06704	text	January 2018