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 »
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- 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. https://doi.org/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. https://doi.org/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 = {Tue Dec 16 00:00:00 EST 2014},
month = {Tue Dec 16 00:00:00 EST 2014}
}
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Figures / Tables:
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 »
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Understanding intercalation compounds for sodium-ion batteries and beyond
journal, July 2019
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- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152
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
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- Journal of The Electrochemical Society, Vol. 164, Issue 14
On the Reliability of Half-Cell Tests for Monovalent (Li + , Na + ) and Divalent (Mg 2+ , Ca 2+ ) Cation Based Batteries
journal, January 2017
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- Journal of The Electrochemical Society, Vol. 164, Issue 7
Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte
journal, January 2019
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- Journal of The Electrochemical Society, Vol. 166, Issue 8
Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective
journal, December 2017
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- Energies, Vol. 10, Issue 12
Calcium-Ion Batteries: Current State-of-the-Art and Future Perspectives
journal, July 2018
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- Advanced Materials, Vol. 30, Issue 39
Reversible Multivalent (Monovalent, Divalent, Trivalent) Ion Insertion in Open Framework Materials
journal, April 2015
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- Advanced Energy Materials, Vol. 5, Issue 12
Critical Requirements for Rapid Charging of Rechargeable Al- and Li-Ion Batteries
journal, July 2015
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- Angewandte Chemie International Edition, Vol. 54, Issue 33
Insight into the Anchoring and Catalytic Effects of VO 2 and VS 2 Nanosheets as Sulfur Cathode Hosts for Li–S Batteries
journal, September 2019
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Vanadium-Based Cathode Materials for Rechargeable Multivalent Batteries: Challenges and Opportunities
journal, June 2018
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High-throughput computational design of cathode coatings for Li-ion batteries
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An effective method to screen sodium-based layered materials for sodium ion batteries
journal, March 2018
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Mg 2+ storage and mobility in anatase TiO 2 : the role of frustrated coordination
journal, January 2019
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- Journal of Materials Chemistry A, Vol. 7, Issue 8
Modifications in coordination structure of Mg[TFSA] 2 -based supporting salts for high-voltage magnesium rechargeable batteries
journal, January 2019
- Mandai, Toshihiko; Tatesaka, Kenji; Soh, Kenya
- Physical Chemistry Chemical Physics, Vol. 21, Issue 23
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
journal, January 2019
- Gao, Denglei; Wang, Yanlei; Kong, Jing
- Physical Chemistry Chemical Physics, Vol. 21, Issue 32
Discovery and design of lithium battery materials via high-throughput modeling
journal, December 2018
- Wang, Xuelong; Xiao, Ruijuan; Li, Hong
- Chinese Physics B, Vol. 27, Issue 12
Potential-Dependent, Switchable Ion Selectivity in Aqueous Media Using Titanium Disulfide
collection, January 2018
- Srimuk, Pattarachai; Lee, Juhan; Fleischmann, Simon
- Universität des Saarlandes
Solvate Ionic Liquids for Li, Na, K, and Mg Batteries
journal, October 2018
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- The Chemical Record, Vol. 19, Issue 4
Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
journal, July 2019
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Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries
journal, January 2019
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Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations
journal, November 2018
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On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
text, January 2018
- Hannah, Daniel C.; Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele
- arXiv
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