Add time:08/26/2019         Source:sciencedirect.com

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 3.59 eV per Li atom, respectively. These values taken together with the specific capacity of ∼500 mAh g−1 make poly(2,5-diaza-1,4-benzoquinone) a promising organic cathode material for Li-ion batteries.

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