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

doi:10.1051/e3sconf/202021301023

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 journal › Conference article › peer-review

2 Citations (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 language	English
Article number	01023
Journal	E3S Web of Conferences
Volume	213
DOIs	https://doi.org/10.1051/e3sconf/202021301023
Publication status	Published - Dec 2020
Externally published	Yes
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

General Environmental Science
General Energy
General Earth and Planetary Sciences

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10.1051/e3sconf/202021301023

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

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.",

author = "Kaihao Geng and Haining Cao and Lin, {Meng Chang}",

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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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T2 - 2nd International Conference on Applied Chemistry and Industrial Catalysis, ACIC 2020

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ER -

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

Abstract

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