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Issue 8, 2015
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Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

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Abstract

High voltage and high thermal safety are desirable characteristics of cathode materials, but difficult to achieve simultaneously. This work uses high-throughput density functional theory computations to evaluate the link between voltage and safety (as estimated by thermodynamic O2 release temperatures) for over 1400 cathode materials. Our study indicates that a strong inverse relationship exists between voltage and safety: just over half the variance in O2 release temperature can be explained by voltage alone. We examine the effect of polyanion group, redox couple, and ratio of oxygen to counter-cation on both voltage and safety. As expected, our data demonstrates that polyanion groups improve safety when comparing compounds with similar voltages. However, a counterintuitive result of our study is that polyanion groups produce either no benefit or reduce safety when comparing compounds with the same redox couple. Using our data set, we tabulate voltages and oxidation potentials for over 105 combinations of redox couple/anion, which can be used towards the design and rationalization of new cathode materials. Overall, only a few compounds in our study, representing limited redox couple/polyanion combinations, exhibit both high voltage and high safety. We discuss these compounds in more detail as well as the opportunities for designing safe, high-voltage cathodes.

Graphical abstract: Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

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Publication details

The article was received on 15 Jan 2015, accepted on 20 Jan 2015 and first published on 30 Jan 2015


Article type: Paper
DOI: 10.1039/C5CP00250H
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 5942-5953
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    Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

    A. Jain, G. Hautier, S. P. Ong, S. Dacek and G. Ceder, Phys. Chem. Chem. Phys., 2015, 17, 5942
    DOI: 10.1039/C5CP00250H

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