E3S Web Conf.
Volume 213, 20202nd International Conference on Applied Chemistry and Industrial Catalysis (ACIC 2020)
|Number of page(s)||4|
|Section||Industrial Catalysis and Chemical Substance R&D and Application|
|Published online||01 December 2020|
First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections
Key Laboratory for Robot and Intelligent Technology of Shandong Province, College of Electrical Engineering and Automation, Shandong University of Science and Technology, Qingdao, Shandong, 266590, China
* Corresponding author’s e-mail: email@example.com
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.
© The Authors, published by EDP Sciences, 2020
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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