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Issue 5, 2013
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A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study

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Abstract

We study the changes in electrodynamic responses due to Li insertion into layered α-MoO3. We compute electronic and dielectric properties, including the optical conductivity response of pure and lithiated oxides Li2MoO3, as a means to understand and reproduce the charge–discharge profiles observed in experiments. We unravel a 2-electron mechanism of Mo(VI) center reduction, which suggests Li substitution by divalent cations as a route towards cycling optimization. Along this line we provide a general paradigm for battery material characterization using first principles techniques based on optics, which can be advantageously used for example in high-throughput material screening approaches.

Graphical abstract: A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study

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Publication details

The article was received on 25 Oct 2012, accepted on 20 Nov 2012 and first published on 20 Nov 2012


Article type: Paper
DOI: 10.1039/C2TA00839D
Citation: J. Mater. Chem. A, 2013,1, 1778-1784
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    A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study

    M. Baldoni, L. Craco, G. Seifert and S. Leoni, J. Mater. Chem. A, 2013, 1, 1778
    DOI: 10.1039/C2TA00839D

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