| Issue |
E3S Web Conf.
Volume 213, 2020
2nd International Conference on Applied Chemistry and Industrial Catalysis (ACIC 2020)
|
|
|---|---|---|
| Article Number | 01023 | |
| Number of page(s) | 4 | |
| Section | Industrial Catalysis and Chemical Substance R&D and Application | |
| DOI | https://doi.org/10.1051/e3sconf/202021301023 | |
| 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: caohn@sdust.edu.cn
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.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.