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| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Grand Ballroom |
| Time |
10월 19일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-219 |
| Subject |
Atomistic Insights into the Thermo-Mechanical Properties and Li Diffusion in ψ-Graphene for Lithium-Ion Battery Anode Material |
| Authors |
Siby Thomas, Eun bi Nam, Sang Uck Lee1,*
Bio-nano Technology, Hanyang University, Korea
1Department of Bio-Nano Engineering, Hanyang University, Korea
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| Abstract |
Developing cleaner and sustainable energy still remains as one of the biggest challenges of this century. By employing classical molecular dynamics simulations, we investigated the structural, thermo-mechanical, and Li-ion diffusion properties of psi-graphene (ψ-graphene), which is a planar two-dimensional (2D) defect-filled membrane akin to graphene.1 The fairly high specific heat capacity of ψ-graphene is interpreted as a signature of strong anharmonicity in the material and also serves to prevent the possibility of thermal runaway in Li-ion batteries upon overheating. Although the Young’s moduli of ψ-graphene are smaller than graphene,2 it possesses high in-plane stiffness which helps to prevent possible volume expansion upon Li intercalation, which is a major drawback of silicon-based anodes. The obtained low Li-ion migration activation energy (< 0.16 eV) ensures the presence of fast ion conduction in ψ-graphene, with a room temperature diffusion coefficient 1.11x10 -9cm2/s, which strongly suggests favourable electrode kinetics. These properties make it as a promising and extraordinary anode material for use in Li-ion batteries (LIBs) with fast charge/discharge rates.
References
1. Li, X.; Wang, Q.; and Jena, P. ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries J. Phys. Chem. Lett. 2017, 8, 3234-3241.
2. Thomas, S.; Ajith, K. M.; Lee, S. U.; and Valsakumar, M. C. Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods. RSC Adv., 2018, 8, 27283-27292. |
| E-mail |
blou88@cms.hanyang.ac.kr |
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122nd General Meeting of the KCS