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Title: Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode

Abstract

Due to the limited specific capacity of graphite anodes in lithium-ion batteries (LIBs), it is imperative to find alternatives with better performance. Here in this work, we propose, for the first time, a three dimensional (3D) porous metallic 5-5-8 carbon monolith with hexagonal lattice as a potential candidate. With 5-5-8 carbon nanoribbon as the building block, this material, named Hex-C558, goes beyond graphene-nanoribbon-based 3D porous carbon structures. Using first-principles calculations, we show that Hex-C558 is not only dynamically and thermally stable, but also is energetically more favorable than many other theoretically predicted carbon allotropes. More importantly, Hex-C558 is metallic with ordered ionic conducting channels and possesses a low mass density of 1.05 gcm-3, exhibiting great potential for ion-battery applications. As an anode for LIBs, Hex-C558 possesses a large specific capacity of 591 mAhg-1, low diffusion energy barrier of 0.27 eV (at low Li concentration) and 0.52 eV (at high Li concentration), a low open-circuit voltage of 0.51 V, and a small volume change of 2.4%. This work provides a new route for the design and synthesis of novel carbon materials for battery applications by using pentagon-based building units.

Authors:
 [1];  [1];  [1]; ORCiD logo [1];  [2];  [3]
+ Show Author Affiliations
  1. Peking University, Beijing (China)
  2. Tohoku University, Sendai (Japan); Suranaree University of Technology, Nakhon (Thailand); SRM Institute of Science and Technology, Kattankulathur (India)
  3. Virginia Commonwealth University, Richmond, VA (United States)
Publication Date:
Research Org.:
Virginia Commonwealth Univ., Richmond, VA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China (NSFC); National Key Research and Development Program of the Ministry of Science and Technology of China; Peking University
OSTI Identifier:
1976903
Grant/Contract Number:  
FG02-96ER45579; NSFC-11974028; NSFC-21773004; 2017YFA0205003
Resource Type:
Accepted Manuscript
Journal Name:
Carbon
Additional Journal Information:
Journal Volume: 183; Journal Issue: C; Journal ID: ISSN 0008-6223
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; porous metallic carbon; lithium-ion battery anode; specific capacity; diffusion energy barrier; first-principles calculation

Citation Formats

Ni, Dongyuan, Shen, Yiheng, Shen, Yupeng, Wang, Qian, Kawazoe, Y., and Jena, Puru. Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode. United States: N. p., 2021. Web. doi:10.1016/j.carbon.2021.07.045.
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Ni, Dongyuan, Shen, Yiheng, Shen, Yupeng, Wang, Qian, Kawazoe, Y., & Jena, Puru. Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode. United States. https://doi.org/10.1016/j.carbon.2021.07.045
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Ni, Dongyuan, Shen, Yiheng, Shen, Yupeng, Wang, Qian, Kawazoe, Y., and Jena, Puru. Tue . "Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode". United States. https://doi.org/10.1016/j.carbon.2021.07.045. https://www.osti.gov/servlets/purl/1976903.
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@article{osti_1976903,
title = {Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode},
author = {Ni, Dongyuan and Shen, Yiheng and Shen, Yupeng and Wang, Qian and Kawazoe, Y. and Jena, Puru},
abstractNote = {Due to the limited specific capacity of graphite anodes in lithium-ion batteries (LIBs), it is imperative to find alternatives with better performance. Here in this work, we propose, for the first time, a three dimensional (3D) porous metallic 5-5-8 carbon monolith with hexagonal lattice as a potential candidate. With 5-5-8 carbon nanoribbon as the building block, this material, named Hex-C558, goes beyond graphene-nanoribbon-based 3D porous carbon structures. Using first-principles calculations, we show that Hex-C558 is not only dynamically and thermally stable, but also is energetically more favorable than many other theoretically predicted carbon allotropes. More importantly, Hex-C558 is metallic with ordered ionic conducting channels and possesses a low mass density of 1.05 gcm-3, exhibiting great potential for ion-battery applications. As an anode for LIBs, Hex-C558 possesses a large specific capacity of 591 mAhg-1, low diffusion energy barrier of 0.27 eV (at low Li concentration) and 0.52 eV (at high Li concentration), a low open-circuit voltage of 0.51 V, and a small volume change of 2.4%. This work provides a new route for the design and synthesis of novel carbon materials for battery applications by using pentagon-based building units.},
doi = {10.1016/j.carbon.2021.07.045},
journal = {Carbon},
number = C,
volume = 183,
place = {United States},
year = {Tue Jul 20 00:00:00 EDT 2021},
month = {Tue Jul 20 00:00:00 EDT 2021}
}
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https://doi.org/10.1016/j.carbon.2021.07.045
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