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Gismondine Cobalt Phosphate (CoPO4) as Monovalent-ion Battery Cathode Material: A First-Principles Study

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 monovalent (Li or Na) battery cathode material. We found gismondine CoPO4 to be promising for Na-ion battery cathode. It exhibits a high cell voltage of ~4 V (vs. bulk Na) and a theoretical specific capacity of 152 mAh/g. Multiple Na-ion diffusion channels in 3D within the compound were identified with low barriers ranging from 0.13–0.28 eV, and high ionic diffusivities ranging from 10-4–10-7 cm2/s. It also has a small volume change of ~ -7% upon complete sodiation to NaCoPO4.

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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, Accepted Manuscript
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    Gismondine Cobalt Phosphate (CoPO4) as Monovalent-ion Battery Cathode Material: A First-Principles Study

    P. S. E. Yeo and M. Ng, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C6TA10674A

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