TY - JOUR
T1 - First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections
AU - Geng, Kaihao
AU - Cao, Haining
AU - Lin, Meng Chang
N1 - Publisher Copyright:
© The Authors, published by EDP Sciences, 2020.
PY - 2020/12
Y1 - 2020/12
N2 - 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.
AB - 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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U2 - 10.1051/e3sconf/202021301023
DO - 10.1051/e3sconf/202021301023
M3 - Conference article
AN - SCOPUS:85097655758
SN - 2555-0403
VL - 213
JO - E3S Web of Conferences
JF - E3S Web of Conferences
M1 - 01023
T2 - 2nd International Conference on Applied Chemistry and Industrial Catalysis, ACIC 2020
Y2 - 16 October 2020 through 19 October 2020
ER -