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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. 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 = {2014},
month = {12}
}

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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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Calcium-Ion Batteries: Current State-of-the-Art and Future Perspectives
journal, July 2018

  • Gummow, Rosalind J.; Vamvounis, George; Kannan, M. Bobby
  • Advanced Materials, Vol. 30, Issue 39
  • DOI: 10.1002/adma.201801702

Reversible Multivalent (Monovalent, Divalent, Trivalent) Ion Insertion in Open Framework Materials
journal, April 2015

  • Wang, Richard Y.; Shyam, Badri; Stone, Kevin H.
  • Advanced Energy Materials, Vol. 5, Issue 12
  • DOI: 10.1002/aenm.201401869

Critical Requirements for Rapid Charging of Rechargeable Al- and Li-Ion Batteries
journal, July 2015

  • Lee, Sanghan; Cho, Jaephil
  • Angewandte Chemie International Edition, Vol. 54, Issue 33
  • DOI: 10.1002/anie.201504466

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


Vanadium-Based Cathode Materials for Rechargeable Multivalent Batteries: Challenges and Opportunities
journal, June 2018


High-throughput computational design of cathode coatings for Li-ion batteries
journal, December 2016

  • Aykol, Muratahan; Kim, Soo; Hegde, Vinay I.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13779

An effective method to screen sodium-based layered materials for sodium ion batteries
journal, March 2018


Mg 2+ storage and mobility in anatase TiO 2 : the role of frustrated coordination
journal, January 2019

  • McColl, Kit; Corà, Furio
  • Journal of Materials Chemistry A, Vol. 7, Issue 8
  • DOI: 10.1039/c8ta09939a

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
  • DOI: 10.1039/c9cp01400d

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
  • DOI: 10.1039/c9cp01885a

Discovery and design of lithium battery materials via high-throughput modeling
journal, December 2018


Potential-Dependent, Switchable Ion Selectivity in Aqueous Media Using Titanium Disulfide
collection, January 2018

  • Srimuk, Pattarachai; Lee, Juhan; Fleischmann, Simon
  • Universität des Saarlandes
  • DOI: 10.22028/d291-28910

Solvate Ionic Liquids for Li, Na, K, and Mg Batteries
journal, October 2018

  • Mandai, Toshihiko; Dokko, Kaoru; Watanabe, Masayoshi
  • The Chemical Record, Vol. 19, Issue 4
  • DOI: 10.1002/tcr.201800111

Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
journal, July 2019


Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries
journal, January 2019

  • Yao, Zhenpeng; Hegde, Vinay I.; Aspuru-Guzik, Alán
  • Advanced Energy Materials, Vol. 9, Issue 9
  • DOI: 10.1002/aenm.201802994

Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations
journal, November 2018

  • Nakayama, Masanobu; Kanamori, Kenta; Nakano, Koki
  • The Chemical Record, Vol. 19, Issue 4
  • DOI: 10.1002/tcr.201800129

On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
text, January 2018


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