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

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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.

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

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Publication details

The article was received on 24 Mar 2017, accepted on 28 May 2017 and first published on 30 May 2017


Article type: Communication
DOI: 10.1039/C7TA02609A
Citation: J. Mater. Chem. A, 2017, Advance Article
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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, Advance Article , DOI: 10.1039/C7TA02609A

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