On the Balance of Intercalation and Conversion Reactions in Battery Cathodes

Hannah, Daniel C.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Ceder, Gerbrand

doi:10.1002/aenm.201800379

Title: On the Balance of Intercalation and Conversion Reactions in Battery Cathodes

Journal Article · 16 April 2018 · Advanced Energy Materials

DOI: https://doi.org/10.1002/aenm.201800379 · OSTI ID:1543466

Hannah, Daniel C. ^[1];

^[2];

^[1];

^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering

Abstract A thermodynamic analysis of the driving forces is presented for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, the importance of polymorph selection as well as chemical composition on the ability of a host cathode to support intercalation reactions is analyzed. It is found that the accessibility of high energy charged polymorphs in oxides generally leads to larger intercalation voltages favoring intercalation reactions, whereas sulfides and selenides tend to favor conversion reactions. Furthermore, it is observed that Cr‐containing cathodes favor intercalation more strongly than those with other transition metals. Finally, it is concluded that two‐electron reduction of transition metals (as is possible with the intercalation of a 2 + ion) will favor conversion reactions in the compositions studied.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

OSTI ID:: 1543466

Alternate ID(s):: OSTI ID: 1433450

Journal Information:: Advanced Energy Materials, Vol. 8, Issue 20; ISSN 1614-6832

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 44 works

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Designing interfaces in energy materials applications with first-principles calculations Butler, Keith T.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0160-9	journal	February 2019
First principles calculations study of α-MnO ₂ as a potential cathode for Al-ion battery application Alfaruqi, Muhammad Hilmy; Islam, Saiful; Lee, Jun Journal of Materials Chemistry A, Vol. 7, Issue 47 https://doi.org/10.1039/c9ta09321d	journal	January 2019
Probing the Electrochemical Reaction Mechanism and Crystallinity Effect of RuO ₂ for Sodium Storage Lu, Fan; Liu, Shengzhou; Zeng, Guifan Journal of The Electrochemical Society, Vol. 165, Issue 11 https://doi.org/10.1149/2.0201811jes	journal	January 2018
Noncrystalline Nanocomposites as a Remedy for the Low Diffusivity of Multivalent Ions in Battery Cathodes Orikasa, Yuki; Kisu, Kazuaki; Iwama, Etsuro Chemistry of Materials, Vol. 32, Issue 3 https://doi.org/10.1021/acs.chemmater.9b03665	journal	January 2020
Evaluation of Mg compounds as coating materials in Mg batteries Chen, Tina; Ceder, Gerbrand; Gopalakrishnan, Sai Gautam arXiv https://doi.org/10.48550/arxiv.1902.01925	text	January 2019