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 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.