Journal
CARBON
Volume 148, Issue -, Pages 344-353Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2019.03.085
Keywords
2D carbon haeckelite; Density functional theory; Lithium-ion battery; Diffusion barrier; Specific capacity; Open circuit voltage
Funding
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT, and Future Planning [NRF-2018R1A2B6006320]
- Creative Materials Discovery Program on Creative Multilevel Research Center [2015M3D1A1068062]
- National Research Foundation of Korea [2015M3D1A1068062] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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There is great interest in finding suitable electrode materials for metal-ion batteries with good performance, low diffusion barriers and high capacity. Using the art of density functional theory (DFT), we systematically evaluated the possibility of planar carbon haeckelite structures (h567, r57, and o567) for a suitable anode in Lithium-ion batteries (LIBs). Our results show that haeckelites possess significant structural, mechanical, and electronic stability with high metallicity for LIB anode applications. Especially, the haeckelite h567 shows improved specific capacity (Li1.875C6 similar to 697 mAhg(-1)) compared to LiC6 graphite due to the negative Li binding energy without clustering of Li atoms. In addition, it is worth noticing that the low open-circuit voltage (<0.30 V) and Li diffusion energy barrier (E-a < 0.35 eV) of the haeckelite h567comparable to that of the graphite is beneficial to the overall performance of the LIBs. Based on the excellent electronic structure, superior Li mobility, extremely high in-plane stiffness, low open-circuit voltage, and high specific capacity, haeckelite h567 can be a promising anode material for the low-cost and high-performance LIBs. (C) 2019 Elsevier Ltd. All rights reserved.
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