A First‐Principles Study of Lithium Adsorption on a Graphene–Fullerene Nanohybrid System |
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| Authors: | Dr Wonsang Koh Hye Sook Moon Prof Seung Geol Lee Dr Ji Ii Choi Prof Seung Soon Jang |
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| Institution: | 1. School of Physics, Georgia Institute of Technology, 837 State Street, Atlanta, GA 30332‐0430 (USA);2. Department of Organic Material Science and Engineering, Pusan National University, Busandaehak‐ro 63beon‐gil, Geumjeong‐gu, Busan 609‐735 (Korea);3. Graduate School of EEWS, Korea Advanced Institute of Science and Technology, 291 Daehak‐ro, Yuseong‐gu, Daejeon 305‐701 (Korea);4. School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive NW, Atlanta GA 30332‐0245 (USA) |
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| Abstract: | The mechanism of Li adsorption on a graphene–fullerene (graphene–C60) hybrid system has been investigated using density functional theory (DFT). The adsorption energy for Li atoms on the graphene–C60 hybrid system (?2.285 eV) is found to be higher than that on bare graphene (?1.375 eV), indicating that the Li adsorption on the former system is more stable than on the latter. This is attributed to the high affinity of Li atoms to C60 and the charge redistribution that occurs after graphene is mixed with C60. The electronic properties of the graphene–C60 system such as band structure, density of states, and charge distribution have been characterized as a function of the number of Li atoms adsorbed in comparison to those of the pure graphene and C60. Li adsorption is found to preferentially occur on the C60 side due to the high adsorption energy of Li on C60, which imparts a metallic character to the C60 in the graphene–C60 hybrid system. |
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| Keywords: | adsorption anodes density functional theory calculations graphene‐fullerene hybrids lithium batteries |
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