Atomistic Insights into the Superior Performance of C60-Decorated Graphene Supercapacitors

Properties of graphene-based supercapacitors decorated with Image 1 fullerenes and three different electrolytes based on Image 2 cation and two different anions (Image 3 and Image 4) were investigated by atomistic molecular dynamics simulations. Our simulations reveal that the electrolyte first layer near the electrode, which is made up of the region decorated with fullerenes, is a key factor in explaining the remarkable performance of electrodes coated with Image 1 fullerenes. The access of the electrolyte between the interstitial spaces formed between the Image 1 molecules provides a network of extended and intense electrostatic interactions that do not exist in a pure graphene electrode. The study demonstrates that Image 1 molecules are effective in creating small pores in the graphene sheets, which permit ion mobility while retaining the structural and electrostatic characteristics that are consistent with the experimentally measured values. Notably, this engineered porosity has proven to significantly increase the electrical response at the interface, dramatically improving device performance. These simulation results provide a better understanding of the Image 1 porosity of the electrode and the performance of the graphene/Image 1-based supercapacitor.