Organic salts as super-high rate capability materials for lithium-ion batteries

First-principles calculation reveals that organic salts could be super-high rate capability electrode materials for Li-ion batteries. We show that di-lithium terephthalate, an anode material demonstrated recently by experiment, has low Li diffusion barrier (EA). A resonant bonding model for the low EA is developed, which leads to the prediction that di-potassium terephthalate (K2TPA) has even lower EA (150 meV), with diffusion rate orders of magnitude higher than that in Li-intercalated graphite. The calculated anode voltage (0.62 V), specific energy density (209 mA·h/g), and volume change upon lithiation (5%) make K2TPA a promising anode material for power-intensive applications such as electric-vehicles.