화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2022년 봄 (04/20 ~ 04/23, 제주국제컨벤션센터)
권호 28권 1호, p.78
발표분야 [주제 1] 계산화학
제목 DFT investigation on multilayered turbostratic graphene nanosheets for high-performance potassium ion batteries
초록 Electrochemical potassium-ion intercalation into carbon-based anode materials (CAMs) is an attractive reaction that can be used as active anode materials for potassium ion batteries (PIBs) from a commercial point of view because well-established CAMs, which led to the commercial success of LIBs. However, potassium-ion intercalation into graphite requires a huge volume expansion of the graphite. In addition, the theoretical capacity of graphite anode for PIBs is considerably lower than that of LIBs. As alternative carbon-based potassium-ion intercalation compounds, we report the multilayered turbostratic graphene nanosheets (T-GNSs) with highly disordered local carbon microstructures which have a reversible potassiation behavior. First-principles calculations based on the density functional theory were performed to investigate the origin of improved potassiation performance in T-GNSs. From the comparison of potassium binding and intercalation energetics between the perfect and defective graphite structures, it is clarified that the defective carbon networks having a strong affinity to the potassium atoms were the origin of solid solution electrochemical potassiation behaviors.
저자 윤범식, 임형규
소속 강원대
키워드 열역학분자모사(Thermodynamics)
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