Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 12, Pages 6492-6499Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b00277
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Funding
- Battery Materials Research (BMR) Program, U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy
- U.S. Department of Energy Office of Science laboratory [DE-ACO206CH11357]
- Office of Science of the U.S. Department of Energy [DE-ACO2-05CH11231]
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The instabilities of Li-rich layered oxide xLi(2)MnO(3)center dot(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 center dot Li2M2O4; a Li2MnO3 slab. We discuss how the threshold fraction f of Li2(1-f)MnO3 delithiation at which instabilities occur at the surface, f(th)(surface), differs from that in the bulk, f(th)(bulk). Approaches to inhibit voltage fade are discussed.
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