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 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.
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES). Synthetic Control Across Length-scales for Advancing Rechargeables (SCALAR); 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); 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.
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. https://doi.org/10.1038/s41560-019-0439-6
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. https://doi.org/10.1038/s41560-019-0439-6. https://www.osti.gov/servlets/purl/1597014.
@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 = {Mon Jul 29 00:00:00 EDT 2019},
month = {Mon Jul 29 00:00:00 EDT 2019}
}
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Figure 1: Comparison of the first-charge voltage curves of pure Li2MnO3 and Li2MnO3/LiMO2 composites. a, the first-charge voltage curves for Li2MnO3/LiMO2 composites. b, the portion of the first-charge voltage curves arising from the Li2MnO3 component of Li2MnO3/LiMO2 composites. The shaded region in (b) highlights that the plateau ends when approximatelymore »
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High Reversibility of Lattice Oxygen Redox Quantified by Direct Bulk Probes of Both Anionic and Cationic Redox Reactions
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Raman Microscopy of Lithium-Manganese-Rich Transition Metal Oxide Cathodes
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Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides
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Works referencing / citing this record:
Enhanced electrochemical performance of Li1.18Ni0.15Co0.15Mn0.52O2 cathode modified with aluminosilicate solid acid
journal, November 2019
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Structural evolution at the oxidative and reductive limits in the first electrochemical cycle of Li1.2Ni0.13Mn0.54Co0.13O2
journal, March 2020
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- Nature Communications, Vol. 11, Issue 1
Structure and electrochemical performance modulation of a LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode material by anion and cation co-doping for lithium ion batteries
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