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Title: Functionalized Fullerenes for Highly Efficient Lithium Ion Storage: Structure-Property-Performance Correlation with Energy Implications

Here, we report that spherical C 60 derivatives with well-defined molecular structures hold great promise to be advanced anode materials for lithium-ion batteries (LIBs). We studied four C 60 molecules with various functional groups, including pristine C 60, carboxyl C 60, ester C 60, and piperazine C 60. The comparison of these C 60s elucidated a strong correlation between functional group, overall packing (crystallinity), and the performance of C 60-based LIBs. Specifically, carboxyl C 60 and neutral ester C 60 showed higher charge capacities than pristine C 60, whereas positively-charged piperazine C 60 exhibited lower capacity. The highest charge capacity was achieved on the carboxyl C 600 (861 mAh g -1 at 100th cycle), which is five times higher than that of pristine C 60 (170 mAh g -1), more than double the theoretical capacity of commercial graphite (372 mAh g -1), and even higher than the theoretical capacity of graphene (744 mAh g -1). Carboxyl C 60 also showed a high capacity at a fast discharge-charge rate (370 mAh g -1 at 5 C). The exceptional performance of carboxyl C 60 can be attributed to multiple key factors. They include the complex formation between lithium ions and oxygen atomsmore » on the carboxyl group, the improved lithium-binding capability of C 60 cage due to electron donating from carboxylate groups, the electrostatic attraction between carboxylate groups and lithium ions, and the large lattice void space and high specific area due to carboxyl functionalization. In conclusion, this study indicates that, while maintaining the basic C 60 electronic properties, functionalization with desired groups can achieve remarkably enhanced capacity and rate performance for lithium storage, thus holding great promise for future LIBs.« less
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2] ;  [1] ;  [3] ;  [1] ;  [4] ;  [5] ;  [5] ;  [6]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Chinese Academy of Sciences, Dalian (China)
  3. Northeast Normal Univ., Jilin (China)
  4. Washington State Univ., Pullman, WA (United States)
  5. Univ. of New York, Buffalo, NY (United States)
  6. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Southern Univ. of Science and Technology, Guangdong (China)
Publication Date:
Report Number(s):
Journal ID: ISSN 2211-2855
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Nano Energy
Additional Journal Information:
Journal Volume: 40; Journal ID: ISSN 2211-2855
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
25 ENERGY STORAGE; fullerences, functionalization, lithium ion batteries
OSTI Identifier: