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Title: Simulation of First-Charge Oxygen-Dimerization and Mn-Migration in Li-Rich Layered Oxides xLi 2MnO 3 ·(1 – x )Li MO 2 and Implications for Voltage Fade

The instabilities of Li-rich layered oxide xLi 2MnO 3•(1-x)LiMO 2 (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 Li 2MnO 3; small x; M compositions that include Co; a composite with Co spinel: Li 2MnO 3•Li 2M 2O 4; a Li 2MnO 3 slab. Lastly, we discuss how the threshold fraction f of Li 2(1-f)MnO 3 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:
ORCiD logo [1] ;  [1]
  1. Argonne National Laboratory (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357; AC02-05CH11231
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
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1372070

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., Web. doi:10.1021/acs.jpcc.7b00277.
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. doi:10.1021/acs.jpcc.7b00277.
Benedek, Roy, and Iddir, Hakim. 2017. "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. doi:10.1021/acs.jpcc.7b00277. https://www.osti.gov/servlets/purl/1372070.
@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 = {2017},
month = {3}
}