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.
|Journal||E3S Web of Conferences|
|Publication status||Published - Dec 2020|
|Event||2nd International Conference on Applied Chemistry and Industrial Catalysis, ACIC 2020 - Dalian, China|
Duration: Oct 16 2020 → Oct 19 2020
ASJC Scopus subject areas
- Environmental Science(all)
- Earth and Planetary Sciences(all)