Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation
In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities. However, new research is required to further increase the electron mobility and cyc...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/142135 |
| _version_ | 1826117609849880576 |
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| author | Wang, Zicheng Li, Shuzhou Zhang, Yaping Xu, Huaizhe |
| author2 | School of Materials Science and Engineering |
| author_facet | School of Materials Science and Engineering Wang, Zicheng Li, Shuzhou Zhang, Yaping Xu, Huaizhe |
| author_sort | Wang, Zicheng |
| collection | NTU |
| description | In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities. However, new research is required to further increase the electron mobility and cycling performance of organic materials. The performance of a high-carbonyl C6O6 molecule-functionalized graphene electrode for Li-ion batteries is investigated using the density functional theory. The binding energy calculations indicate that the C6O6 molecule is adsorbed on graphene via physisorption. C6O6@graphene maintains excellent electronic conductivity with 1 to 6 Li ions. By our statistical method, the reduced voltage of the C6O6@graphene cathode displays a voltage between 2.6 V and 1.5 V with 2 phases from 1 to 6 Li ions with energy density of approximately 155 mA h g−1. The results obtained reveal that C6O6@graphene is a promising electrode material for renewable Li-ion batteries. |
| first_indexed | 2024-10-01T04:30:07Z |
| format | Journal Article |
| id | ntu-10356/142135 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:30:07Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1421352020-06-16T05:25:09Z Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation Wang, Zicheng Li, Shuzhou Zhang, Yaping Xu, Huaizhe School of Materials Science and Engineering Engineering::Materials Lithium-ion Battery Oxocarbons In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities. However, new research is required to further increase the electron mobility and cycling performance of organic materials. The performance of a high-carbonyl C6O6 molecule-functionalized graphene electrode for Li-ion batteries is investigated using the density functional theory. The binding energy calculations indicate that the C6O6 molecule is adsorbed on graphene via physisorption. C6O6@graphene maintains excellent electronic conductivity with 1 to 6 Li ions. By our statistical method, the reduced voltage of the C6O6@graphene cathode displays a voltage between 2.6 V and 1.5 V with 2 phases from 1 to 6 Li ions with energy density of approximately 155 mA h g−1. The results obtained reveal that C6O6@graphene is a promising electrode material for renewable Li-ion batteries. 2020-06-16T05:25:09Z 2020-06-16T05:25:09Z 2018 Journal Article Wang, Z., Li, S., Zhang, Y., & Xu, H. (2018). Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation. Physical Chemistry Chemical Physics, 20(11), 7447-7456. doi:10.1039/c7cp07960e 1463-9076 https://hdl.handle.net/10356/142135 10.1039/c7cp07960e 29488988 2-s2.0-85044117607 11 20 7447 7456 en Physical Chemistry Chemical Physics © 2018 the Owner Societies (Published by Royal Society of Chemistry). All rights reserved. |
| spellingShingle | Engineering::Materials Lithium-ion Battery Oxocarbons Wang, Zicheng Li, Shuzhou Zhang, Yaping Xu, Huaizhe Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation |
| title | Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation |
| title_full | Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation |
| title_fullStr | Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation |
| title_full_unstemmed | Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation |
| title_short | Oxocarbon-functionalized graphene as a lithium-ion battery cathode : a first-principles investigation |
| title_sort | oxocarbon functionalized graphene as a lithium ion battery cathode a first principles investigation |
| topic | Engineering::Materials Lithium-ion Battery Oxocarbons |
| url | https://hdl.handle.net/10356/142135 |
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