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

Abstract

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.

Authors:

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

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

Publication Date:: Wed Mar 08 00:00:00 EST 2017

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

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

OSTI Identifier:: 1372070

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

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 121; Journal Issue: 12; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Benedek, Roy, and Iddir, Hakim. Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi2MnO3 ·(1 – x )Li MO2 and Implications for Voltage Fade.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpcc.7b00277.

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                    Benedek, Roy, & Iddir, Hakim. Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi2MnO3 ·(1 – x )Li MO2 and Implications for Voltage Fade.  United States.  https://doi.org/10.1021/acs.jpcc.7b00277

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                    Benedek, Roy, and Iddir, Hakim. Wed .  
"Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi2MnO3 ·(1 – x )Li MO2 and Implications for Voltage Fade".  United States.  https://doi.org/10.1021/acs.jpcc.7b00277.  https://www.osti.gov/servlets/purl/1372070.

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@article{osti_1372070,

  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},

  author       = {Benedek, Roy and Iddir, Hakim},

  abstractNote = {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 = Ni0.5Mn0.5), 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 Li2(1-f)MnO3 delithiation at which instabilities occur at the surface, fth(surface), differs from that in the bulk, fth(bulk). Approaches to inhibit voltage fade are discussed.},

  doi          = {10.1021/acs.jpcc.7b00277},

  journal      = {Journal of Physical Chemistry. C},

  number       = 12,

  volume       = 121,

  place        = {United States},

  year         = {Wed Mar 08 00:00:00 EST 2017},

  month        = {Wed Mar 08 00:00:00 EST 2017}

}

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

Screened hybrid density functionals applied to solids
journal, April 2006

Defect Physics and Chemistry in Layered Mixed Transition Metal Oxide Cathode Materials: (Ni,Co,Mn) vs (Ni,Co,Al)
journal, February 2016

Advances in Stabilizing ‘Layered-Layered’ xLi₂MnO₃·(1-x)LiMO₂(M=Mn, Ni, Co) Electrodes with a Spinel Component
journal, January 2014

Correlation between transition metal ion migration and the voltage ranges of electrochemical process for lithium-rich manganese-based material
journal, May 2015

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

The quest for manganese-rich electrodes for lithium batteries: strategic design and electrochemical behavior
journal, January 2018

Kinetic Stability of Bulk LiNiO ₂ and Surface Degradation by Oxygen Evolution in LiNiO ₂ -Based Cathode Materials
journal, November 2018

Molecularly Engineered Lithium–Chromium Alkoxide for Selective Synthesis of LiCrO2 and Li2CrO4 Nanomaterials
journal, February 2019

Ab initio identification of the Li-rich phase in LiFePO ₄
journal, January 2018

First-Cycle Simulation for Li-Rich Layered Oxide Cathode Material x Li ₂ MnO ₃ ⋅ (1- x )Li M O ₂ ( x = 0.4)
journal, January 2018

Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides
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
journal, September 2017

Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides
journal, December 2017