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Issue 21, 2018
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Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study

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Abstract

Boron-doped coronenes are attractive as promising positive electrode materials for lithium-ion batteries due to the unique physical and chemical properties of coronene. In this study, we computationally investigate the thermodynamics and redox properties of boron-doped coronenes using the first-principles density functional theory method to evaluate their potential as positive electrodes. It is found from our computations that the redox potentials of the boron-doped coronenes change as a function of the number of doped boron atoms and their distribution, predicting that the weight-averaged redox potentials of one-boron- and two-boron-doped coronenes would reach 5.30 V and 2.23 V, respectively, with respect to Li/Li+. It is highlighted that the highest redox potential of 5.42 V vs. Li/Li+ is predicted for the coronene with a boron atom doped at an edge position. Further investigation on the electronic properties of the boron-doped coronenes provides a strong correlation of the redox potential with the electron affinity, but poor correlation with the lowest unoccupied molecular orbital. Last, a proposed synthetic route that utilizes a pristine coronene reacting with B2O3 and Mg for developing boron-doped-coronenes provides viable thermodynamic conditions of the released CO pressures of ∼1.3 × 10−6 atm at 1073 K and ∼2.8 × 10−5 atm at 1273 K.

Graphical abstract: Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study

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Publication details

The article was received on 19 Feb 2018, accepted on 27 Apr 2018 and first published on 27 Apr 2018


Article type: Paper
DOI: 10.1039/C8TA01671B
Citation: J. Mater. Chem. A, 2018,6, 10111-10120
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    Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study

    Y. Zhu, K. C. Kim and S. S. Jang, J. Mater. Chem. A, 2018, 6, 10111
    DOI: 10.1039/C8TA01671B

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