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Issue 19, 2017
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Gismondine cobalt phosphate (CoPO4) as a monovalent-ion battery cathode material: a first-principles study

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Abstract

Using density functional theory calculations, we investigated the electrochemical properties of gismondine CoPO4, a polymorph from the well-studied polyanionic transition metal phosphate family, for its suitability as a monovalent (Li or Na) battery cathode material. We found gismondine CoPO4 to be promising for Na-ion battery cathodes. It exhibits a high cell voltage of ∼4 V (vs. bulk Na) and a theoretical specific capacity of 152 mA h g−1. Multiple Na-ion diffusion channels in 3D within the compound were identified with low barriers ranging from 0.13 to 0.28 eV, and high ionic diffusivities ranging from 10−4 to 10−7 cm2 s−1. It also displays a small volume change of ∼−7% upon complete sodiation to NaCoPO4.

Graphical abstract: Gismondine cobalt phosphate (CoPO4) as a monovalent-ion battery cathode material: a first-principles study

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Publication details

The article was received on 12 Dec 2016, accepted on 19 Apr 2017 and first published on 19 Apr 2017


Article type: Paper
DOI: 10.1039/C6TA10674A
Citation: J. Mater. Chem. A, 2017,5, 9287-9292
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    Gismondine cobalt phosphate (CoPO4) as a monovalent-ion battery cathode material: a first-principles study

    P. S. Emmeline Yeo and M. Ng, J. Mater. Chem. A, 2017, 5, 9287
    DOI: 10.1039/C6TA10674A

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