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

研究成果: 雜誌貢獻Conference article同行評審

1 引文 斯高帕斯(Scopus)

摘要

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.
原文英語
文章編號01023
期刊E3S Web of Conferences
213
DOIs
出版狀態已發佈 - 12月 2020
對外發佈
事件2nd International Conference on Applied Chemistry and Industrial Catalysis, ACIC 2020 - Dalian, 中国
持續時間: 10月 16 202010月 19 2020

ASJC Scopus subject areas

  • 環境科學 (全部)
  • 能源(全部)
  • 地球與行星科學(全部)

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