| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 |
25권 2호, p.1547 |
| 발표분야 |
에너지 환경 (Energy and Environment) |
| 제목 |
Computational Study on Organic Semiconductor C60/cHBC Cocrystal for Highly Conductive Lithium Host Electrode |
| 초록 |
Organic materials have attracted much attention as promising active materials for high-performance lithium-ion battery electrodes due to their low cost, feasibility as a Li+ storage medium, high capability to transport electron, and the designing flexibility with electron-withdrawing/donating groups. Herein, we theoretically investigated an organic cocrystal of semiconducting fullerene (C60) and contorted hexabenzocoronene (cHBC) as a conducting agent-free organic cocrystal anode material. The crystal structure of C60/cHBC cocrystal was predicted through Monte Carlo (MC) simulation, which provided the information of the minimum-energy crystal structure from molecular structure. By performing density functional theory calculation in combination with the MC simulation, the Li storage mechanism of C60/cHBC cocrystal was found through exploring the Li+ adsorption sites and calculating the formation energy of Li-intercalated compounds. Finally, calculated voltage profile agreed well with the experimental result. |
| 저자 |
주세훈1, 박주현1, 박재현1, 김윤정2, 안석훈2, 강석주1, 곽상규1
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| 소속 |
1울산과학기술원, 2KIST |
| 키워드 |
에너지 환경 |
| E-Mail |
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| VOD |
VOD 보기 |
| 원문파일 |
초록 보기 |
