Crystal and electronic structures of nitridophosphate compounds as cathode materials for Na-ion batteries

Abstract : Using density-functional theory, we have studied the electronic and magnetic properties of two promising compounds that can be used as cathode materials, namely, Na2Fe2P3O9N and Na-3 TiP3O9N. When Na is extracted, we found the volume change to be quite small, with values of similar to-0.6% for Na3TiP3O9N and -5% for Na2Fe2P3O9N. Our calculated voltageswith theHubbard-type correction (GGA+U) approximation are 2.93 V for Na3TiP3O9N/Na2TiP3O9N and 2.68 V for Na2Fe2P3O9N/NaFe2P3O9N, in good agreement with the experimental data. Our results confirm that these compounds are very promising for rechargeable Na-ion batteries.
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Physical Review B : Condensed matter and materials physics, American Physical Society, 2015, 92 (8), 〈10.1103/PhysRevB.92.085127〉
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https://hal.univ-lorraine.fr/hal-01521785
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Soumis le : vendredi 12 mai 2017 - 12:06:14
Dernière modification le : jeudi 11 janvier 2018 - 06:23:18

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Mourad Debbichi, Sébastien Lebègue. Crystal and electronic structures of nitridophosphate compounds as cathode materials for Na-ion batteries. Physical Review B : Condensed matter and materials physics, American Physical Society, 2015, 92 (8), 〈10.1103/PhysRevB.92.085127〉. 〈hal-01521785〉

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