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Theoretical study of the structure and specific capacity of an organic cathode based on poly(2,5-diaza-1,4-benzoquinone) in a lithiated state

Alexander Fedorovich Shestakov 1
Alexander Fedorovich Shestakov
, 
Mikhail A Litvinenko 1, 2
Mikhail A Litvinenko
, 
Keith J Stevenson 3
Keith J Stevenson
10.1016/j.mencom.2018.05.003
Published 2018-04-27
Communication , Volume 28, Issue 3, 239-241
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Shestakov A. F., Litvinenko M. A., Stevenson K. J. Theoretical study of the structure and specific capacity of an organic cathode based on poly(2,5-diaza-1,4-benzoquinone) in a lithiated state // Mendeleev Communications. 2018. Vol. 28. No. 3. pp. 239-241.
GOST all authors (up to 50) Copy
Shestakov A. F., Litvinenko M. A., Stevenson K. J. Theoretical study of the structure and specific capacity of an organic cathode based on poly(2,5-diaza-1,4-benzoquinone) in a lithiated state // Mendeleev Communications. 2018. Vol. 28. No. 3. pp. 239-241.
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TY - JOUR
DO - 10.1016/j.mencom.2018.05.003
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.05.003
TI - Theoretical study of the structure and specific capacity of an organic cathode based on poly(2,5-diaza-1,4-benzoquinone) in a lithiated state
T2 - Mendeleev Communications
AU - Shestakov, Alexander Fedorovich
AU - Litvinenko, Mikhail A
AU - Stevenson, Keith J
PY - 2018
DA - 2018/04/27
PB - Mendeleev Communications
SP - 239-241
IS - 3
VL - 28
ER -
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@article{2018_Shestakov,
author = {Alexander Fedorovich Shestakov and Mikhail A Litvinenko and Keith J Stevenson},
title = {Theoretical study of the structure and specific capacity of an organic cathode based on poly(2,5-diaza-1,4-benzoquinone) in a lithiated state},
journal = {Mendeleev Communications},
year = {2018},
volume = {28},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.05.003},
number = {3},
pages = {239--241},
doi = {10.1016/j.mencom.2018.05.003}
}
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Shestakov, Alexander Fedorovich, et al. “Theoretical study of the structure and specific capacity of an organic cathode based on poly(2,5-diaza-1,4-benzoquinone) in a lithiated state.” Mendeleev Communications, vol. 28, no. 3, Apr. 2018, pp. 239-241. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.05.003.

Abstract

A density functional theory computational study of poly(2,5-diaza-1,4-benzoquinone) as a potential organic cathode is presented. The lithium insertion in one-dimensional, two-dimensional and three-dimensional models was evaluated and yielded energies of 2.38, 3.12 and 3.59eV per Li atom, respectively. These values taken together with the specific capacity of ∼500mAhg−1 make poly(2,5-diaza-1,4-benzoquinone) a promising organic cathode material for Li-ion batteries.

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