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Title of Journal: J Cent South Univ

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Abbravation: Journal of Central South University

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Central South University

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DOI

10.1007/bf00376002

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2227-5223

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Firstprinciples investigation on structural and e

Authors: Jingcang Su Guang Zhou Yong Pei Zhenhua Yang Xianyou Wang
Publish Date: 2015/06/12
Volume: 22, Issue: 6, Pages: 2036-2042
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Abstract

Na x CoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis high reversible capacity and good cyclability The structural and electrochemical properties of Na x CoO2 during sodium ion insertion/extraction process are studied based on first principles calculations The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data Through calculation of the geometric structure and charge transfer in charging and discharging processes of Na x CoO2 it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in Na x CoO2 and the charge is removed from the entire CoO layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the NaCoO2 lattice Thus during the insertion/extraction of sodium ion from NaCoO2 the CoO6 octahedral structure undergoes small lattice distortion which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries

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