---
_id: '33655'
abstract:
- lang: eng
text: "Abstract\r\n Dual-ion batteries
are considered to be an emerging viable energy storage technology owing to their
safety, high power capability, low cost, and scalability. Intercalation of anions
into a graphite positive electrode provides high operating voltage and improved
energy density to such dual-ion batteries. In this work, we have performed a combinatorial
study of graphite intercalation compounds considering four anions, namely hexafluorophosphate
(PF\r\n \r\n\r\n\r\n
\ \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide
(TFSI−), via first-principles calculations. The structural
properties and energetics of the intercalation compounds are compared based on
different sizes, geometries, and the physical and chemical properties of the intercalated
anions. The staging mechanism of anion intercalation into graphite and the specific
capacities, and voltage profiles of the intercalated compounds are investigated.
A comparison regarding battery electrochemistry is also done with available experimental
observations. Our calculated intercalation energies and voltage profiles show
that the initial anion intercalation into graphite is less favorable than subsequent
ones for all the anions considered in this study. Although the effect of the size
of anions in a graphite cathode on various properties of the intercalated compounds
is not as significant as the size of cations in a graphite anode, some distinction
between the studied anions can still be made. Among the studied anions, the intercalation
compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
anions cause relatively small structural deformations of the graphite and have
the highest oxidative ability, highest onset voltage, and highest diffusion barrier
along the graphene sheets. The overall small diffusion barriers of the anions
within graphite explain the high rate capability of dual-ion batteries."
article_number: '085502'
author:
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- first_name: Gang
full_name: Wang, Gang
last_name: Wang
- first_name: Ali Shaygan
full_name: Nia, Ali Shaygan
last_name: Nia
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study
of electrochemical anion intercalation into graphite. Materials Research Express.
2021;8(8). doi:10.1088/2053-1591/ac1965
apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T.
(2021). A combinatorial study of electrochemical anion intercalation into graphite.
Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965
bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial
study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965},
number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing},
author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan
and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }'
chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini,
and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial
study of electrochemical anion intercalation into graphite,” Materials Research
Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.'
mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP
Publishing, 2021, doi:10.1088/2053-1591/ac1965.
short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials
Research Express 8 (2021).
date_created: 2022-10-10T08:22:50Z
date_updated: 2022-10-10T08:23:07Z
department:
- _id: '613'
doi: 10.1088/2053-1591/ac1965
intvolume: ' 8'
issue: '8'
keyword:
- Metals and Alloys
- Polymers and Plastics
- Surfaces
- Coatings and Films
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
issn:
- 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: A combinatorial study of electrochemical anion intercalation into graphite
type: journal_article
user_id: '71051'
volume: 8
year: '2021'
...
---
_id: '7054'
article_number: '056201'
author:
- first_name: J
full_name: Schuster, J
last_name: Schuster
- first_name: T Y
full_name: Kim, T Y
last_name: Kim
- first_name: E
full_name: Batke, E
last_name: Batke
- first_name: Dirk
full_name: Reuter, Dirk
id: '37763'
last_name: Reuter
- first_name: A D
full_name: Wieck, A D
last_name: Wieck
citation:
ama: Schuster J, Kim TY, Batke E, Reuter D, Wieck AD. Electric field distribution
and exciton recombination line shape in GaAs. Materials Research Express.
2016;3(5). doi:10.1088/2053-1591/3/5/056201
apa: Schuster, J., Kim, T. Y., Batke, E., Reuter, D., & Wieck, A. D. (2016).
Electric field distribution and exciton recombination line shape in GaAs. Materials
Research Express, 3(5). https://doi.org/10.1088/2053-1591/3/5/056201
bibtex: '@article{Schuster_Kim_Batke_Reuter_Wieck_2016, title={Electric field distribution
and exciton recombination line shape in GaAs}, volume={3}, DOI={10.1088/2053-1591/3/5/056201},
number={5056201}, journal={Materials Research Express}, publisher={IOP Publishing},
author={Schuster, J and Kim, T Y and Batke, E and Reuter, Dirk and Wieck, A D},
year={2016} }'
chicago: Schuster, J, T Y Kim, E Batke, Dirk Reuter, and A D Wieck. “Electric Field
Distribution and Exciton Recombination Line Shape in GaAs.” Materials Research
Express 3, no. 5 (2016). https://doi.org/10.1088/2053-1591/3/5/056201.
ieee: J. Schuster, T. Y. Kim, E. Batke, D. Reuter, and A. D. Wieck, “Electric field
distribution and exciton recombination line shape in GaAs,” Materials Research
Express, vol. 3, no. 5, 2016.
mla: Schuster, J., et al. “Electric Field Distribution and Exciton Recombination
Line Shape in GaAs.” Materials Research Express, vol. 3, no. 5, 056201,
IOP Publishing, 2016, doi:10.1088/2053-1591/3/5/056201.
short: J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Materials Research
Express 3 (2016).
date_created: 2019-01-29T09:16:45Z
date_updated: 2022-01-06T07:03:27Z
department:
- _id: '15'
- _id: '230'
doi: 10.1088/2053-1591/3/5/056201
intvolume: ' 3'
issue: '5'
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
issn:
- 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: Electric field distribution and exciton recombination line shape in GaAs
type: journal_article
user_id: '42514'
volume: 3
year: '2016'
...