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| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-84 |
| Subject |
Calculating Aggregation Free Energy of between Carbon Dots (CDs) with Lithium Ions for Lithium Ion Battery
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| Authors |
Yunjae Park, Rakwoo Chang*
Department of Chemistry, Kwangwoon University, Korea
|
| Abstract |
Lithium hexafluorophosphate (LiPF6) used as a Li+ donor in Lithium ion batteries suffers from serious stability problems.[1-3] Hence, there have been much interest in replacing it with more stable materials. Recently, researchers have found carbon dots (CDs), nano-meter sized graphene oxide molecules, can be the candidate for their high stability and high Li+ capacity.
In this study, we have built up CD models with various numbers of functional groups such as –OH and –COOH and investigated their binding affinity with the Li+ ions using molecular dynamics simulations. We have found the carboxyl group is mainly responsible for the strong affinity with Li+ ions. We have also found that both CDs and LiPF6 are aggregated with lithium ions to become bridges. So, we have calculated the aggregation free energy of both CDs and LiPF6 independently with lithium ions using umbrella sampling methods for comparing efficiency.
[1] I. Geoffroy et. al. J. Power Sources 2002, 11, 192-198.
[2] C. Zhao et. al. J. Material Chemistry A 2013, 00, 1-3.
[3] J. Zhang et. al. J. Power Sources, 2013, 241, 619-626.
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| E-mail |
blackdbswo@naver.com |
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121st General Meeting of the KCS