First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

Kaihao Geng, Haining Cao, Meng Chang Lin

Research output: Contribution to journalConference articlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number01023
JournalE3S Web of Conferences
Volume213
DOIs
Publication statusPublished - Dec 2020
Externally publishedYes
Event2nd International Conference on Applied Chemistry and Industrial Catalysis, ACIC 2020 - Dalian, China
Duration: Oct 16 2020Oct 19 2020

ASJC Scopus subject areas

  • Environmental Science(all)
  • Energy(all)
  • Earth and Planetary Sciences(all)

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