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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
Authors:
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):
LA-UR-17-21496
Journal ID: ISSN 2211-2855
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Nano Energy
Additional Journal Information:
Journal Volume: 40; Journal ID: ISSN 2211-2855
Publisher:
Elsevier
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
Language:
English
Subject:
25 ENERGY STORAGE; fullerences, functionalization, lithium ion batteries
OSTI Identifier:
1378918

Shan, Changsheng, Yen, Hung -Ju, Wu, Kaifeng, Lin, Qianglu, Zhou, Ming, Guo, Xiaofeng, Wu, Di, Zhang, Hanguang, Wu, Gang, and Wang, Hsing -Lin. Functionalized Fullerenes for Highly Efficient Lithium Ion Storage: Structure-Property-Performance Correlation with Energy Implications. United States: N. p., Web. doi:10.1016/j.nanoen.2017.08.033.
Shan, Changsheng, Yen, Hung -Ju, Wu, Kaifeng, Lin, Qianglu, Zhou, Ming, Guo, Xiaofeng, Wu, Di, Zhang, Hanguang, Wu, Gang, & Wang, Hsing -Lin. Functionalized Fullerenes for Highly Efficient Lithium Ion Storage: Structure-Property-Performance Correlation with Energy Implications. United States. doi:10.1016/j.nanoen.2017.08.033.
Shan, Changsheng, Yen, Hung -Ju, Wu, Kaifeng, Lin, Qianglu, Zhou, Ming, Guo, Xiaofeng, Wu, Di, Zhang, Hanguang, Wu, Gang, and Wang, Hsing -Lin. 2017. "Functionalized Fullerenes for Highly Efficient Lithium Ion Storage: Structure-Property-Performance Correlation with Energy Implications". United States. doi:10.1016/j.nanoen.2017.08.033. https://www.osti.gov/servlets/purl/1378918.
@article{osti_1378918,
title = {Functionalized Fullerenes for Highly Efficient Lithium Ion Storage: Structure-Property-Performance Correlation with Energy Implications},
author = {Shan, Changsheng and Yen, Hung -Ju and Wu, Kaifeng and Lin, Qianglu and Zhou, Ming and Guo, Xiaofeng and Wu, Di and Zhang, Hanguang and Wu, Gang and Wang, Hsing -Lin},
abstractNote = {Here, we report that spherical C60 derivatives with well-defined molecular structures hold great promise to be advanced anode materials for lithium-ion batteries (LIBs). We studied four C60 molecules with various functional groups, including pristine C60, carboxyl C60, ester C60, and piperazine C60. The comparison of these C60s elucidated a strong correlation between functional group, overall packing (crystallinity), and the performance of C60-based LIBs. Specifically, carboxyl C60 and neutral ester C60 showed higher charge capacities than pristine C60, whereas positively-charged piperazine C60 exhibited lower capacity. The highest charge capacity was achieved on the carboxyl C600 (861 mAh g-1 at 100th cycle), which is five times higher than that of pristine C60 (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 C60 also showed a high capacity at a fast discharge-charge rate (370 mAh g-1 at 5 C). The exceptional performance of carboxyl C60 can be attributed to multiple key factors. They include the complex formation between lithium ions and oxygen atoms on the carboxyl group, the improved lithium-binding capability of C60 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 C60 electronic properties, functionalization with desired groups can achieve remarkably enhanced capacity and rate performance for lithium storage, thus holding great promise for future LIBs.},
doi = {10.1016/j.nanoen.2017.08.033},
journal = {Nano Energy},
number = ,
volume = 40,
place = {United States},
year = {2017},
month = {8}
}