This article is cited in 4 papers

Communications

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

A. F. Shestakov^a, M. A. Litvinenko^ab, K. J. Stevenson<sup>c

a</sup> Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation
^b Department of Fundamental Physical and Chemical Engineering, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c Skolkovo Institute of Science and Technology, Moscow, Russian Federation

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.

Language: English

DOI: 10.1016/j.mencom.2018.05.003

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