Disodium Pyridine Dicarboxylate vs Disodium Terephthalate as Anode Materials for Organic Na Ion Batteries: Effect of Molecular Structure on Voltage from the Molecular Modeling Perspective

Using Density Functional Theory based modeling, we compare sodium attachment to disodium terephthalate (Na2Tph) and a related molecule disodium pyridine dicarboxylate (Na2PDC). We predict that substitution of the Na2Tph’s aromatic ring with pyridine will lead to an increased voltage by about 0.4 V vs Na2+xTph up to Na2+1PDC and a similar voltage to the terephthalate between Na2+1PDC and Na2+2PDC, i.e. a two-plateau behavior vs. a single plateau for Na2+xTph.