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Issue 10, 2017
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Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond

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Abstract

Lithium-ion batteries (LIBs) have been used widely in portable electronics, and hybrid-electric and all-electric vehicles for many years. However, there is a growing need to develop new cathode materials that will provide higher cell energy densities for advanced applications. Several candidates, including Li2MnO3-stabilized LiM′O2 (M′ = Mn/Ni/Co) structures, Li2Ru0.75Sn0.25O3 (i.e., 3Li2RuO3–Li2SnO3), and disordered Li2MoO3–LiCrO2 compounds can yield capacities exceeding 200 mA h g−1, alluding to the constructive role that Li2MO3 (M4+) end-member compounds play in the electrochemistry of these systems. Here, we catalog the family of Li2MO3 compounds as active cathodes or inactive stabilizing agents using high-throughput density functional theory (HT-DFT). With an exhaustive search based on design rules that include phase stability, cell potential, resistance to oxygen evolution, and metal migration, we predict a number of new Li2MIO3–Li2MIIO3 active/inactive electrode pairs, in which MI and MII are transition- or post-transition metal ions, that can be tested experimentally for high-energy-density LIBs.

Graphical abstract: Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond

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Publication details

The article was received on 26 Jun 2017, accepted on 29 Aug 2017 and first published on 29 Aug 2017


Article type: Paper
DOI: 10.1039/C7EE01782K
Citation: Energy Environ. Sci., 2017,10, 2201-2211
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    Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond

    S. Kim, M. Aykol, V. I. Hegde, Z. Lu, S. Kirklin, J. R. Croy, M. M. Thackeray and C. Wolverton, Energy Environ. Sci., 2017, 10, 2201
    DOI: 10.1039/C7EE01782K

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