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Title: Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials

Abstract

The lithium-excess manganese oxides are a candidate cathode material for the next generation of Li-ion batteries because of their ability to reversibly intercalate more Li than traditional cathode materials. Although reversible oxidation of lattice oxygen has been proposed as the origin of this anomalous excess capacity, questions about the underlying electrochemical reaction mechanisms remain unresolved. In this work, we critically analyse the O 2-/O - oxygen redox hypothesis and explore alternative explanations for the origin of the anomalous capacity, including the formation of peroxide ions or trapped oxygen molecules and the oxidation of Mn. First-principles calculations motivated by the Li–Mn–O phase diagram show that the electrochemical behaviour of the Li-excess manganese oxides is thermodynamically consistent with the oxidation of Mn from the +4 oxidation state to the +7 oxidation state and the concomitant migration of Mn from octahedral sites to tetrahedral sites. Finally, it is shown that the Mn oxidation hypothesis can explain the poorly understood electrochemical behaviour of Li-excess materials, including the activation step, the voltage hysteresis and voltage fade.

Authors:
 [1]; ORCiD logo [1];  [1];  [1]
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  1. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Binghamton Univ., NY (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1597014
Grant/Contract Number:  
[SC0012583; SC0019381; AC02-05CH11231; DMR-1720256; CNS-1725797]
Resource Type:
Accepted Manuscript
Journal Name:
Nature Energy
Additional Journal Information:
[ Journal Volume: 4; Journal Issue: 8]; Journal ID: ISSN 2058-7546
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Radin, Maxwell D., Vinckeviciute, Julija, Seshadri, Ram, and Van der Ven, Anton. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. United States: N. p., 2019. Web. doi:10.1038/s41560-019-0439-6.
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Radin, Maxwell D., Vinckeviciute, Julija, Seshadri, Ram, & Van der Ven, Anton. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. United States. doi:10.1038/s41560-019-0439-6.
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Radin, Maxwell D., Vinckeviciute, Julija, Seshadri, Ram, and Van der Ven, Anton. Mon . "Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials". United States. doi:10.1038/s41560-019-0439-6.
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@article{osti_1597014,
title = {Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials},
author = {Radin, Maxwell D. and Vinckeviciute, Julija and Seshadri, Ram and Van der Ven, Anton},
abstractNote = {The lithium-excess manganese oxides are a candidate cathode material for the next generation of Li-ion batteries because of their ability to reversibly intercalate more Li than traditional cathode materials. Although reversible oxidation of lattice oxygen has been proposed as the origin of this anomalous excess capacity, questions about the underlying electrochemical reaction mechanisms remain unresolved. In this work, we critically analyse the O2-/O- oxygen redox hypothesis and explore alternative explanations for the origin of the anomalous capacity, including the formation of peroxide ions or trapped oxygen molecules and the oxidation of Mn. First-principles calculations motivated by the Li–Mn–O phase diagram show that the electrochemical behaviour of the Li-excess manganese oxides is thermodynamically consistent with the oxidation of Mn from the +4 oxidation state to the +7 oxidation state and the concomitant migration of Mn from octahedral sites to tetrahedral sites. Finally, it is shown that the Mn oxidation hypothesis can explain the poorly understood electrochemical behaviour of Li-excess materials, including the activation step, the voltage hysteresis and voltage fade.},
doi = {10.1038/s41560-019-0439-6},
journal = {Nature Energy},
number = [8],
volume = [4],
place = {United States},
year = {2019},
month = {7}
}
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DOI:  10.1038/s41560-019-0439-6
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