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Currently known organic electrode materials for lithium-ion batteries have severe cost and resource constraints and are difficult to implement in applications for large-scale electrical energy storage. Compared to lithium-ion battery electrode materials, sodium-ion battery electrode materials are more abundant and more cost effective. However, methods for the prediction of organic electrode materials for sodium-ion batteries are not perfect at present. A fast and accurate theoretical method for finding possible candidates for organic electrode materials for Na-ion batteries is urgently needed. In the present work, dispersion-corrected hybrid density functional theory is applied to study five organic electrode materials for Na-ion batteries. The results of this study show that the D2 dispersion-corrected hybrid functional method (HSE06-D2) can precisely calculate the potential of organic materials with a small average error of approximately 3.68%. The band gap values are approximately lower than 2.5 eV, which proves that the materials have good conductivity and are expected to be candidates for organic electrode materials for sodium-ion batteries. (C) 2017 Elsevier B.V. All rights reserved.
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