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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.13096 |
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| _version_ | 1866913445758107648 |
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| author | Tran, Thi Nhan Duy, Nguyen Vo Anh Hieu, Nguyen Hoang Nguyen, Truc Anh Van, Nguyen To Phung, Viet Bac Thi Schall, Peter Dang, Minh Triet |
| author_facet | Tran, Thi Nhan Duy, Nguyen Vo Anh Hieu, Nguyen Hoang Nguyen, Truc Anh Van, Nguyen To Phung, Viet Bac Thi Schall, Peter Dang, Minh Triet |
| contents | Enhancing the electronic and diffusion properties of lithium-ion batteries is crucial for improving the performance of the fast-growing energy storage devices. Recently, fast-charging capability of commercial-like lithium-ion anodes with the least modification of the current manufactoring technology is of great interest. Here we use first principles methods with density functional theory and the climbing image-nudged elastic band method to evaluate the impact of an external electric field on the stability, electronic and diffusion properties of penta-graphene nanoribbons upon lithium adsorption. We show that by adsorbing a lithium atom, these semiconductor nanoribbons become metal with a formation energy of - 0.22 (eV). The lithium-ion mobility of this material is comparable to that of a common carbon graphite layer. Under a relatively small vertical electric field, the structural stability of these lithium-ion systems is even more stable, and their diffusion coefficient is enhanced significantly of ~719 times higher than that of the material in the absence of an applied electric field and ~521 times higher than in the case of commercial graphitic carbon layers. Our results highlight the role of an external electric field as a novel switch to improve the efficiency of lithium-ion batteries with penta-graphene nanoribbon electrodes and open a new horizon for the use of more environmentally friendly pentagonal materials as anode materials in lithium-ion battery industry. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_13096 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbons for application in lithium-ion batteries: a first-principles study Tran, Thi Nhan Duy, Nguyen Vo Anh Hieu, Nguyen Hoang Nguyen, Truc Anh Van, Nguyen To Phung, Viet Bac Thi Schall, Peter Dang, Minh Triet Materials Science Computational Physics Enhancing the electronic and diffusion properties of lithium-ion batteries is crucial for improving the performance of the fast-growing energy storage devices. Recently, fast-charging capability of commercial-like lithium-ion anodes with the least modification of the current manufactoring technology is of great interest. Here we use first principles methods with density functional theory and the climbing image-nudged elastic band method to evaluate the impact of an external electric field on the stability, electronic and diffusion properties of penta-graphene nanoribbons upon lithium adsorption. We show that by adsorbing a lithium atom, these semiconductor nanoribbons become metal with a formation energy of - 0.22 (eV). The lithium-ion mobility of this material is comparable to that of a common carbon graphite layer. Under a relatively small vertical electric field, the structural stability of these lithium-ion systems is even more stable, and their diffusion coefficient is enhanced significantly of ~719 times higher than that of the material in the absence of an applied electric field and ~521 times higher than in the case of commercial graphitic carbon layers. Our results highlight the role of an external electric field as a novel switch to improve the efficiency of lithium-ion batteries with penta-graphene nanoribbon electrodes and open a new horizon for the use of more environmentally friendly pentagonal materials as anode materials in lithium-ion battery industry. |
| title | Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbons for application in lithium-ion batteries: a first-principles study |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2406.13096 |