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

Title: 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)

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.

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

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1214558

Alternate ID(s):: OSTI ID: 1512123

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

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 355 works

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References (69)

Infrared and electrochemical studies on Mg intercalated a-MoO3 thin films Sian, T. Solid State Ionics, Vol. 167, Issue 3-4 https://doi.org/10.1016/j.ssi.2004.01.005	journal	February 2004
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Molybdenum cluster chalcogenides Mo6X8: intercalation of lithium via electron/ion transfer Gocke, E.; Schoellhorn, R.; Aselmann, G. Inorganic Chemistry, Vol. 26, Issue 11 https://doi.org/10.1021/ic00258a034	journal	June 1987
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping Chemistry of Materials, Vol. 23, Issue 15 https://doi.org/10.1021/cm200949v	journal	August 2011
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles Lee, Eunseok; Persson, Kristin A. Nano Letters, Vol. 12, Issue 9 https://doi.org/10.1021/nl3019164	journal	January 2012
Magnesium cobalt silicate materials for reversible magnesium ion storage Zheng, Yupei; NuLi, Yanna; Chen, Qiang Electrochimica Acta, Vol. 66 https://doi.org/10.1016/j.electacta.2012.01.037	journal	April 2012
Rechargeable Magnesium Batteries Using a Novel Polymeric Solid Electrolyte Morita, Masayuki; Yoshimoto, Nobuko; Yakushiji, Shin Electrochemical and Solid-State Letters, Vol. 4, Issue 11 https://doi.org/10.1149/1.1403195	journal	January 2001
Progress in nonaqueous magnesium electrochemistry Amir, N.; Vestfrid, Y.; Chusid, O. Journal of Power Sources, Vol. 174, Issue 2 https://doi.org/10.1016/j.jpowsour.2007.06.206	journal	December 2007
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
A GGA+U study of lithium diffusion in vanadium doped LiFePO4 Lin, Hao; Wen, Yanwei; Zhang, Chenxi Solid State Communications, Vol. 152, Issue 12 https://doi.org/10.1016/j.ssc.2012.03.027	journal	June 2012
A Computational Investigation of Li ₉ M ₃ (P ₂ O ₇ ) ₃ (PO ₄ ) ₂ (M = V, Mo) as Cathodes for Li Ion Batteries Jain, Anubhav; Hautier, Geoffroy; Moore, Charles Journal of The Electrochemical Society, Vol. 159, Issue 5 https://doi.org/10.1149/2.080205jes	journal	January 2012
Insertion of bivalent cations into monoclinic NbS3 prepared under high pressure and their secondary batteries Yuan, W. Solid State Ionics, Vol. 76, Issue 3-4 https://doi.org/10.1016/0167-2738(95)00002-N	journal	March 1995
Phase transformations and volume changes in spinel LixMn2O4 Van der Ven, A. Solid State Ionics, Vol. 135, Issue 1-4 https://doi.org/10.1016/S0167-2738(00)00326-X	journal	November 2000
Role of the crystal-field theory in determining the structures of spinels Burdett, Jeremy K.; Price, Geoffrey D.; Price, Sarah L. Journal of the American Chemical Society, Vol. 104, Issue 1 https://doi.org/10.1021/ja00365a019	journal	January 1982
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy Energy & Environmental Science, Vol. 4, Issue 9 https://doi.org/10.1039/c1ee01782a	journal	January 2011
First-principles prediction of redox potentials in transition-metal compounds with $LDA + U$ Zhou, F.; Cococcioni, M.; Marianetti, C. A. Physical Review B, Vol. 70, Issue 23 https://doi.org/10.1103/PhysRevB.70.235121	journal	December 2004
First-Principles Prediction of Insertion Potentials in Li-Mn Oxides for Secondary Li Batteries Aydinol, M. K. Journal of The Electrochemical Society, Vol. 144, Issue 11 https://doi.org/10.1149/1.1838099	journal	January 1997
Free-standing V2O5 electrode for flexible lithium ion batteries Seng, Kuok Hau; Liu, Jun; Guo, Zai Ping Electrochemistry Communications, Vol. 13, Issue 5 https://doi.org/10.1016/j.elecom.2010.12.002	journal	May 2011
Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries Lee, J.; Urban, A.; Li, X. Science, Vol. 343, Issue 6170 https://doi.org/10.1126/science.1246432	journal	January 2014
Prototype systems for rechargeable magnesium batteries Aurbach, D.; Lu, Z.; Schechter, A. Nature, Vol. 407, Issue 6805, p. 724-727 https://doi.org/10.1038/35037553	journal	October 2000
Porous monodisperse V2O5 microspheres as cathode materials for lithium-ion batteries Wang, Suqing; Lu, Zhenda; Wang, Da Journal of Materials Chemistry, Vol. 21, Issue 17 https://doi.org/10.1039/c0jm04398b	journal	January 2011
In Situ XAFS Analysis of Li(Mn, M)2O4 (M=Cr, Co, Ni) 5V Cathode Materials for Lithium-Ion Secondary Batteries Terada, Yasuko; Yasaka, Kenji; Nishikawa, Fumishige Journal of Solid State Chemistry, Vol. 156, Issue 2 https://doi.org/10.1006/jssc.2000.8990	journal	February 2001
Rate Properties and Elevated-Temperature Performances of LiNi[sub 0.5−x]Cr[sub 2x]Mn[sub 1.5−x]O[sub 4] (0≤2x≤0.8) as 5 V Cathode Materials for Lithium-Ion Batteries Liu, Dongqiang; Lu, Yuhao; Goodenough, John B. Journal of The Electrochemical Society, Vol. 157, Issue 11 https://doi.org/10.1149/1.3491365	journal	January 2010
First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions Marianetti, C. A.; Morgan, D.; Ceder, G. Physical Review B, Vol. 63, Issue 22 https://doi.org/10.1103/PhysRevB.63.224304	journal	May 2001
Electrochemical insertion of lithium, sodium, and magnesium in molybdenum(VI) oxide Spahr, M. E.; Novák, P.; Haas, O. Journal of Power Sources, Vol. 54, Issue 2 https://doi.org/10.1016/0378-7753(94)02099-O	journal	April 1995
Reversible Insertion Properties of Zinc Ion into Manganese Dioxide and Its Application for Energy Storage Xu, Chengjun; Du, Hongda; Li, Baohua Electrochemical and Solid-State Letters, Vol. 12, Issue 4 https://doi.org/10.1149/1.3065967	journal	January 2009
5 V lithium cathodes based on spinel solid solutions Li2Co1+XMn3−XO8: -1≤X≤1 Kawai, Hiroo; Nagata, Mikito; Kageyama, Hiroyuki Electrochimica Acta, Vol. 45, Issue 1-2 https://doi.org/10.1016/S0013-4686(99)00213-3	journal	September 1999
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Mg rechargeable batteries: an on-going challenge Yoo, Hyun Deog; Shterenberg, Ivgeni; Gofer, Yosef Energy & Environmental Science, Vol. 6, Issue 8, p. 2265-2279 https://doi.org/10.1039/c3ee40871j	journal	January 2013
Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals Hautier, Geoffroy; Jain, Anubhav; Mueller, Tim Chemistry of Materials, Vol. 25, Issue 10 https://doi.org/10.1021/cm400199j	journal	May 2013
The Li-Ion Rechargeable Battery: A Perspective Goodenough, John B.; Park, Kyu-Sung Journal of the American Chemical Society, Vol. 135, Issue 4 https://doi.org/10.1021/ja3091438	journal	January 2013
Structure and electrochemistry of ${Li}_{x}$ ${Mo}_{6}$ $S_{8}$ McKinnon, W. R.; Dahn, J. R. Physical Review B, Vol. 31, Issue 5 https://doi.org/10.1103/PhysRevB.31.3084	journal	March 1985
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155208	journal	April 2012
Investigation of the intercalation of polyvalent cations (Mg2+, Zn2+) into λ-MnO2 for rechargeable aqueous battery Yuan, Congli; Zhang, Ying; Pan, Yue Electrochimica Acta, Vol. 116 https://doi.org/10.1016/j.electacta.2013.11.090	journal	January 2014
A New Three‐Volt Spinel Li_1 + xMn_1.5Ni_0.5 O ₄ for Secondary Lithium Batteries Amine, K.; Tukamoto, H.; Yasuda, H. Journal of The Electrochemical Society, Vol. 143, Issue 5, p. 1607-1613 https://doi.org/10.1149/1.1836686	journal	January 1996
Intercalation of Polyvalent Cations into V₂O₅ Aerogels Le, D. B.; Passerini, S.; Coustier, F. Chemistry of Materials, Vol. 10, Issue 3, p. 682-684 https://doi.org/10.1021/cm9705101	journal	March 1998
Insertion of bi-valence cations Mg2+ and Zn2+ into V2O5 Yu, Wen-hai; Wang, Da-zhi; Zhu, Bin Solid State Communications, Vol. 61, Issue 5 https://doi.org/10.1016/0038-1098(87)90295-X	journal	February 1987
A review on the problems of the solid state ions diffusion in cathodes for rechargeable Mg batteries Levi, E.; Levi, M. D.; Chasid, O. Journal of Electroceramics, Vol. 22, Issue 1-3 https://doi.org/10.1007/s10832-007-9370-5	journal	December 2007
New cathode materials for rechargeable Mg batteries: fast Mg ion transport and reversible copper extrusion in CuyMo6S8 compounds Mitelman, A.; Levi, M. D.; Lancry, E. Chemical Communications, Issue 41 https://doi.org/10.1039/b710743a	journal	January 2007
Magnesium batteries: Towards a first use of graphite fluorides Giraudet, Jérôme; Claves, Daniel; Guérin, Katia Journal of Power Sources, Vol. 173, Issue 1, p. 592-598 https://doi.org/10.1016/j.jpowsour.2007.04.067	journal	November 2007
Manganese oxides for lithium batteries Thackeray, Michael M. Progress in Solid State Chemistry, Vol. 25, Issue 1-2 https://doi.org/10.1016/S0079-6786(97)81003-5	journal	January 1997
Phase stability and nondilute Li diffusion in spinel ${Li}_{1 + x} {Ti}_{2} O_{4}$ Bhattacharya, Jishnu; Van der Ven, Anton Physical Review B, Vol. 81, Issue 10 https://doi.org/10.1103/PhysRevB.81.104304	journal	March 2010
Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials Morgan, D.; Van der Ven, A.; Ceder, G. Electrochemical and Solid-State Letters, Vol. 7, Issue 2 https://doi.org/10.1149/1.1633511	journal	January 2004
Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes Bhattacharya, Jishnu; Wolverton, C. Physical Chemistry Chemical Physics, Vol. 15, Issue 17 https://doi.org/10.1039/c3cp50910a	journal	January 2013
Magnesium insertion electrodes for rechargeable nonaqueous batteries — a competitive alternative to lithium? Novák, Petr; Imhof, Roman; Haas, Otto Electrochimica Acta, Vol. 45, Issue 1-2, p. 351-367 https://doi.org/10.1016/S0013-4686(99)00216-9	journal	September 1999
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations Ong, Shyue Ping; Jain, Anubhav; Hautier, Geoffroy Electrochemistry Communications, Vol. 12, Issue 3 https://doi.org/10.1016/j.elecom.2010.01.010	journal	March 2010
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Preparation and electrochemical investigation of LiMn2 − xMexO4 (Me: Ni, Fe, and x = 0.5, 1) cathode materials for secondary lithium batteries Amine, K.; Tukamoto, H.; Yasuda, H. Journal of Power Sources, Vol. 68, Issue 2 https://doi.org/10.1016/S0378-7753(96)02590-6	journal	October 1997
Lithium insertion into manganese spinels Thackeray, M. M.; David, W. I. F.; Bruce, P. G. Materials Research Bulletin, Vol. 18, Issue 4, p. 461-472 https://doi.org/10.1016/0025-5408(83)90138-1	journal	April 1983
Electrochemical Insertion/Extraction of Calcium Ions Using Crystalline Vanadium Oxide Hayashi, M.; Arai, H.; Ohtsuka, H. Electrochemical and Solid-State Letters, Vol. 7, Issue 5 https://doi.org/10.1149/1.1675951	journal	January 2004
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides Aydinol, M. K.; Kohan, A. F.; Ceder, G. Physical Review B, Vol. 56, Issue 3 https://doi.org/10.1103/PhysRevB.56.1354	journal	July 1997
Electrochemical Conversion of LiMn[sub 2]O[sub 4] to MgMn[sub 2]O[sub 4] in Aqueous Electrolytes Sinha, Nupur Nikkan; Munichandraiah, N. Electrochemical and Solid-State Letters, Vol. 11, Issue 11 https://doi.org/10.1149/1.2972990	journal	January 2008
Li−Fe−P−O ₂ Phase Diagram from First Principles Calculations Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo Chemistry of Materials, Vol. 20, Issue 5 https://doi.org/10.1021/cm702327g	journal	February 2008
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
Factors that affect Li mobility in layered lithium transition metal oxides Kang, Kisuk; Ceder, Gerbrand Physical Review B, Vol. 74, Issue 9 https://doi.org/10.1103/PhysRevB.74.094105	journal	September 2006
Calculations of Li-Ion Diffusion in Olivine Phosphates Dathar, Gopi Krishna Phani; Sheppard, Daniel; Stevenson, Keith J. Chemistry of Materials, Vol. 23, Issue 17 https://doi.org/10.1021/cm201604g	journal	September 2011
α-MnO2 as a cathode material for rechargeable Mg batteries Zhang, Ruigang; Yu, Xiqian; Nam, Kyung-Wan Electrochemistry Communications, Vol. 23 https://doi.org/10.1016/j.elecom.2012.07.021	journal	September 2012
Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods Xu, Bo; Meng, Shirley Journal of Power Sources, Vol. 195, Issue 15 https://doi.org/10.1016/j.jpowsour.2010.02.060	journal	August 2010
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations Persson, Kristin; Hinuma, Yoyo; Meng, Ying Shirley Physical Review B, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevB.82.125416	journal	September 2010
Intercalation of Mg in V2O5 Yu, Wen-hai; Wang, Da-zhi; Zhu, Bin Solid State Communications, Vol. 63, Issue 11 https://doi.org/10.1016/0038-1098(87)90657-0	journal	September 1987
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Nonaqueous Electrochemistry of Magnesium Gregory, Thomas D.; Hoffman, Ronald J.; Winterton, Richard C. Journal of The Electrochemical Society, Vol. 137, Issue 3, p. 775-780 https://doi.org/10.1149/1.2086553	journal	January 1990
A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials Wang, L.; Maxisch, T.; Ceder, G. Chemistry of Materials, Vol. 19, Issue 3 https://doi.org/10.1021/cm0620943	journal	February 2007
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping ECS Meeting Abstracts, Vol. MA2011-02, Issue 12 https://doi.org/10.1149/ma2011-02/12/668	journal	August 2011
First-principles prediction of redox potentials in transition-metal compounds with LDA+U Zhou, Fei; Cococcioni, Matteo; Marianetti, Chris A. arXiv https://doi.org/10.48550/arxiv.cond-mat/0406382	text	January 2004

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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
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
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
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
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
Calcium-Ion Batteries: Current State-of-the-Art and Future Perspectives Gummow, Rosalind J.; Vamvounis, George; Kannan, M. Bobby Advanced Materials, Vol. 30, Issue 39 https://doi.org/10.1002/adma.201801702	journal	July 2018
Reversible Multivalent (Monovalent, Divalent, Trivalent) Ion Insertion in Open Framework Materials Wang, Richard Y.; Shyam, Badri; Stone, Kevin H. Advanced Energy Materials, Vol. 5, Issue 12 https://doi.org/10.1002/aenm.201401869	journal	April 2015
Critical Requirements for Rapid Charging of Rechargeable Al- and Li-Ion Batteries Lee, Sanghan; Cho, Jaephil Angewandte Chemie International Edition, Vol. 54, Issue 33 https://doi.org/10.1002/anie.201504466	journal	July 2015
Insight into the Anchoring and Catalytic Effects of VO ₂ and VS ₂ Nanosheets as Sulfur Cathode Hosts for Li–S Batteries Wang, Dashuai; Zhao, Shou; Li, Fei ChemSusChem, Vol. 12, Issue 20 https://doi.org/10.1002/cssc.201901958	journal	September 2019
Vanadium-Based Cathode Materials for Rechargeable Multivalent Batteries: Challenges and Opportunities Tang, Han; Peng, Zhuo; Wu, Lu Electrochemical Energy Reviews, Vol. 1, Issue 2 https://doi.org/10.1007/s41918-018-0007-y	journal	June 2018
High-throughput computational design of cathode coatings for Li-ion batteries Aykol, Muratahan; Kim, Soo; Hegde, Vinay I. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13779	journal	December 2016
An effective method to screen sodium-based layered materials for sodium ion batteries Zhang, Xu; Zhang, Zihe; Yao, Sai npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0070-2	journal	March 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
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
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
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
Solvate Ionic Liquids for Li, Na, K, and Mg Batteries Mandai, Toshihiko; Dokko, Kaoru; Watanabe, Masayoshi The Chemical Record, Vol. 19, Issue 4 https://doi.org/10.1002/tcr.201800111	journal	October 2018
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
Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries Yao, Zhenpeng; Hegde, Vinay I.; Aspuru-Guzik, Alán Advanced Energy Materials, Vol. 9, Issue 9 https://doi.org/10.1002/aenm.201802994	journal	January 2019
Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations Nakayama, Masanobu; Kanamori, Kenta; Nakano, Koki The Chemical Record, Vol. 19, Issue 4 https://doi.org/10.1002/tcr.201800129	journal	November 2018
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