Computational Study on Li4C6H2O8 as Anode Material For Li-ion Battery

Abstract

In the search for sustainable, eco-friendly energy storage technology, there is a demand for satisfactory electrochemical performance, especially in high capacity and long cyclability. Herein, we report a computational study on Li4C6H2O8 (lithium pyromellitic acid) as anode material for lithium ion battery application. Based on DFT calculation Li4C6H2O8 material shows strong intra molecule interaction. This lead to the formation layered structure where it can host lithium ion during charging and discharging. However, upon cycling Li4C6H2O8 shown distinctive phenomena where the capacity increase from 350 mAhg-1 to ~1000 mAhg-1 over the span of 40cycles. Based on the comparison of the XRD spectra between experiment and simulation, we found that prior to the cycling Li4C6H2O8 exhibit a triclinic crystal system which then were transformed to monoclinic system after the 40th cycle. Interestingly the monoclinic system shown larger free space as implied by the Connolly volume calculation hence, a higher capacity.