Dual graphite batteries (DGBs) employ graphite as an intercalation host and store energy using the redox reactions of ionic liquid electrolyte–derived ions with graphite electrodes. As bulky (e.g., imidazolium-based) cation...
There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.
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