Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi2MnO3 ·(1 – x )Li MO2 and Implications for Voltage Fade

Benedek, Roy; Iddir, Hakim

doi:10.1021/acs.jpcc.7b00277

Title: Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi₂MnO₃ ·(1 – x )Li MO₂ and Implications for Voltage Fade

Journal Article · Wed Mar 08 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b00277· OSTI ID:1372070

^[1]; Iddir, Hakim ^[1]

Argonne National Laboratory (ANL), Argonne, IL (United States)

The instabilities of Li-rich layered oxide xLi₂MnO₃•(1-x)LiMO₂ (lithium-ion-battery cathode materials) during the first charge are investigated using first-principles dynamical simulation. To complement our earlier simulations for (x = 0.4, M = Ni_0.5Mn_0.5), we address here: pure Li₂MnO₃; small x; M compositions that include Co; a composite with Co spinel: Li₂MnO₃•Li₂M₂O₄; a Li₂MnO₃ slab. Lastly, we discuss how the threshold fraction f of Li_2(1-f)MnO₃ delithiation at which instabilities occur at the surface, fth(surface), differs from that in the bulk, f_th(bulk). Approaches to inhibit voltage fade are discussed.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1372070

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 12; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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First-Cycle Simulation for Li-Rich Layered Oxide Cathode Material x Li ₂ MnO ₃ ⋅ (1- x )Li M O ₂ ( x = 0.4) Benedek, Roy Journal of The Electrochemical Society, Vol. 165, Issue 11 https://doi.org/10.1149/2.0671811jes	journal	January 2018
Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides Gent, William E.; Lim, Kipil; Liang, Yufeng Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-02041-x	journal	December 2017
Structure Evolution from Layered to Spinel during Synthetic Control and Cycling Process of Fe-Containing Li-Rich Cathode Materials for Lithium-Ion Batteries Zhao, Taolin; Zhou, Na; Zhang, Xiaoxiao ACS Omega, Vol. 2, Issue 9 https://doi.org/10.1021/acsomega.7b00689	journal	September 2017

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Title: Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi2MnO3 ·(1 – x )Li MO2 and Implications for Voltage Fade

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Title: Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi₂MnO₃ ·(1 – x )Li MO₂ and Implications for Voltage Fade