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Issue 47, 2016
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Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

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Abstract

A first-principles study was performed to elucidate the electrochemical properties of CaTi5O11, a recently discovered compound that is a crystallographic variant of TiO2(B) and that shows promise as an anode material for Li-ion batteries. The crystal structure of CaTi5O11 was further refined and two symmetrically distinct interstitial sites that can accommodate Li at positive voltage were identified. A statistical mechanics study relying on density functional theory (DFT) calculations predicted that interstitial Li in CaTi5O11 forms a solid solution with Li insertion resulting in a sloping voltage profile. Li diffusion within CaTi5O11 was found to be highly anisotropic with low barrier diffusion pathways forming one-dimensional channels parallel to the c axis.

Graphical abstract: Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

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Publication details

The article was received on 26 Aug 2016, accepted on 10 Oct 2016 and first published on 10 Oct 2016


Article type: Paper
DOI: 10.1039/C6CP05905H
Citation: Phys. Chem. Chem. Phys., 2016,18, 32042-32049
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    Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

    D. Chang and A. Van der Ven, Phys. Chem. Chem. Phys., 2016, 18, 32042
    DOI: 10.1039/C6CP05905H

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