First-principles computational studies on layered Na2Mn3O7 as a high-rate cathode material for sodium ion batteries

Zihe Zhang; Dihua Wu; Xu Zhang; Xudong Zhao; Haichang Zhang; Fei Ding; Zhaojun Xie; Zhen Zhou

doi:10.1039/C7TA02609A

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First-principles computational studies on layered Na₂Mn₃O₇ as a high-rate cathode material for sodium ion batteries†

Zihe Zhang,^a Dihua Wu,^a Xu Zhang,^a Xudong Zhao,^a Haichang Zhang,^b Fei Ding,^b Zhaojun Xie^a and Zhen Zhou

*^a

Author affiliations

* Corresponding authors

^a School of Materials Science and Engineering, National Institute for Advanced Materials, Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300350, P. R. China
E-mail: zhouzhen@nankai.edu.cn
Fax: +86 22 23498941
Tel: +86 22 23503623

^b National Key Laboratory of Science and Technology on Power Sources, Tianjin Institute of Power Sources, Tianjin 300384, P. R. China

Abstract

By first-principles computations, we propose Na₂Mn₃O₇ as a high-rate cathode material for sodium ion batteries. Na₂Mn₃O₇ has a voltage window of 3.6–3.1 V and a theoretical reversible capacity of 124 mA h g⁻¹. Na₂Mn₃O₇ is a semiconductor and turns metallic after Na extraction; moreover, the calculated Na migration barrier in Na₂Mn₃O₇ is 0.18 eV, ensuring ideal conductivity and rate capability.

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Correction: First-principles computational studies on layered Na2Mn3O7 as a high…

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DOI: https://doi.org/10.1039/C7TA02609A
Article type: Communication
Submitted: 24 Mar 2017
Accepted: 28 May 2017
First published: 30 May 2017

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J. Mater. Chem. A, 2017,5, 12752-12756

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First-principles computational studies on layered Na₂Mn₃O₇ as a high-rate cathode material for sodium ion batteries

Z. Zhang, D. Wu, X. Zhang, X. Zhao, H. Zhang, F. Ding, Z. Xie and Z. Zhou, J. Mater. Chem. A, 2017, 5, 12752 DOI: 10.1039/C7TA02609A

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Journal of Materials Chemistry A