| 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 C 60 /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 (C 60 ) and contorted hexabenzocoronene (cHBC) as a conducting agent-free organic cocrystal anode material. The crystal structure of C 60 /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 C 60 /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 | 주세훈 1 , 박주현 1 , 박재현 1 , 김윤정 2 , 안석훈 2 , 강석주 1 , 곽상규 1 |
| 소속 | 1 울산과학기술원, 2 KIST |
| 키워드 | 에너지 환경 |
| VOD | VOD 보기 |
| 원문파일 | 초록 보기 |
