Issue 21, 2018

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

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

Supplementary files

Article information

Article type
Paper
Submitted
19 Febr. 2018
Accepted
27 Apr. 2018
First published
27 Apr. 2018

J. Mater. Chem. A, 2018,6, 10111-10120

Author version available

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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