122nd General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Grand Ballroom
Time 10월 19일 (금요일) 11:00~12:30
Code PHYS.P-238
Subject First-Principles Study of Two-Dimensional Planar Carbon Allotropes for Lithium-Ion Battery Anode Materials
Authors Siby Thomas, Hoijung Jueng, Byeongsun Jun, Sang Uck Lee*
Department of Bio-Nano Engineering, Hanyang University, Korea
Abstract One of the biggest challenges of this century is filling the gap between energy supply by developing a cleaner, sustainable and inexpensive energy. Herein, based on first-principles density functional theory (DFT) calculations, we systematically investigated the structural, electronic, mechanical and lithium (Li) ion diffusion properties of 2D defected graphene-like planar carbon allotropes (psi-graphene,1 pha-graphene,2 haeckelite structures3 containing 5-, 6- and 7- membered carbon rings called h567, o567 and r57). Our calculations show that the 2D carbon allotropes possess significant structural and electronic stability with high metallicity which provided enhanced conductivity for Lithium-ion battery (LIB) application. We have calculated all the possible Li-migration paths in all the allotropes with a low and high state of charge (SOC). At high SOC, the Li migration barrier (Ea) is decreased to rather a small value,4 whereas the low SOC state shows nearly similar migration barrier comparable to graphene (~ 0.25 – 0.40 eV). The obtained higher binding energy and low diffusion barrier of pha-graphane (Ea ~ 0.11 eV) and o567 (Ea ~ 0.13 eV) at high SOC configuration indicating the superiority of these allotropes as an electrode material in LIBs. In view of these excellent properties, our work predicts that pha-graphane and o567 can be promising anode materials for the development of low-cost high-performance LIBs. References: (1) Li, X. Y.; Wang, Q.; Jena, P. J Phys Chem Lett 2017, 8 (14), 3234-3241. (2) Wang, Z. H.; Zhou, X. F.; Zhang, X. M.; Zhu, Q.; Dong, H. F.; Zhao, M. W.; Oganov, A. R. Nano Lett 2015, 15 (9), 6182-6186. (3) Terrones, H.; Terrones, M.; Hernandez, E.; Grobert, N.; Charlier, J. C.; Ajayan, P. M. Phys Rev Lett 2000, 84 (8), 1716-1719. (4) Liu, J. Y.; Wang, S.; Sun, Q. Proc Natl Acad Sci USA 2017, 114 (4), 651-656.
E-mail sibythomas1989@gmail.com