반데르발스 전극 소재에서 테트라클로로알루미네이트 삽입의 사실적 거동에 대한 제일원리 모델링 연구

• 영문명: Ab initio modeling of realistic tetrachloroaluminate intercalation into van der Waals electrode materials
• 발행기관: 한국세라믹학회
• 저자명: 임강훈 리즈키 타마라니
• 간행물 정보: 『세라미스트』제26권 제3호, 337~348쪽, 전체 12쪽
• 주제분류: 공학 > 화학공학
• 파일형태: PDF
• 발행일자: 2023.09.30

영문 초록

Aluminum-ion batteries (AIBs) have recently attracted much attention due to their very fast charging and discharging speeds and excellent cycle stability. Unlike lithium-ion batteries, AIBs can be designed using a variety of ions, and the operating mechanism of ion intercalation in actual battery systems has not been fully clarified. Among them, the AIB based on tetrachloroaluminate(AlCl₄⁻) ion has the fastest charging and discharging speed and more than 8,000 cycles of cycle stability. However, due to the large size of the AlCl₄⁻ ion (∼ 5.28 Å), there has been controversy over its actual intercalation/deintercalation behavior and it is difficult to explain the characteristics of AIBs with very fast ion exchange behavior and excellent cycle stability. Theoretical studies using first-principles calculations have reported that the most stable structure when AlCl₄⁻ ion is inserted into graphite is that the ion intercalation gallery of graphite should be extended to∼9 Å. However, this is in contradiction with the experimental observation results (∼5.7 Å). In this paper, we solved this discrepancy between theory and experiment, and proposed a first-principles calculation-based computational simulation model that considers more realistic ion intercalation conditions. We found that the operating mechanism of AlCl₄⁻ ion intercalation can vary depending on the range of expansion of the out-of-plane lattice constant of the graphite structure. In other words, when the distance between the ion insertion galleries is physically constrained and a deformation force exists, AlCl₄⁻ ion is stabilized to have a flat planar shape, which is in good agreement with the experimental observation results. We also applied the computational simulation model that considers this behavior to explain the AlCl₄⁻ ion intercalation mechanism in 2D van der Waals electrode materials with confined out-of-plane lattice lengths, and predicted the battery performance of aluminum-ion battery electrodes in hetero-structures where different 2D materials form interfaces.

목차

1. 서론

2. 본론

3. 결론

REFERENCES

키워드

Aluminum ion battery Energy storage materials First-principles calculation Post-Li battery