Ab initio study of sodium intercalation into metal oxides

Using the full-potential linearized augmented plane wave (FP-LAPW) method, we have studied the effect of chemistry on the average intercalation voltage (AIV) caused by the Na ions intercalating into transition metal oxides. The effect of transition metal was systematically studied by varying M=Co, N...

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Veröffentlicht in:	Solid state ionics 2003-06, Vol.160 (3), p.351-361
Hauptverfasser:	Amriou, T., Khelifa, B., Mathieu, C., Aourag, H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Average intercalation voltage (AIV) First principle calculation Linearized augmented plane wave method Rechargeable batteries Sodium intercalation Transition metal oxides
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creator	Amriou, T. Khelifa, B. Mathieu, C. Aourag, H.
description	Using the full-potential linearized augmented plane wave (FP-LAPW) method, we have studied the effect of chemistry on the average intercalation voltage (AIV) caused by the Na ions intercalating into transition metal oxides. The effect of transition metal was systematically studied by varying M=Co, Ni and Mn in NaMO 2 and fixing the α-NaFeO 2 layered structure. The effect of the guest atoms into the host material is discussed in terms of the structural and electronic properties. Comparatively to Li intercalation, a significant electron transfer towards transition metal was found. This observation suggests that the transition metal contribute to the AIV determination and confirms the common assumption that intercalated electron reduces M 4+ to M 3+.
doi_str_mv	10.1016/S0167-2738(03)00164-4
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The effect of transition metal was systematically studied by varying M=Co, Ni and Mn in NaMO 2 and fixing the α-NaFeO 2 layered structure. The effect of the guest atoms into the host material is discussed in terms of the structural and electronic properties. Comparatively to Li intercalation, a significant electron transfer towards transition metal was found. 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subjects	Average intercalation voltage (AIV) First principle calculation Linearized augmented plane wave method Rechargeable batteries Sodium intercalation Transition metal oxides
title	Ab initio study of sodium intercalation into metal oxides
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