TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866914859885527040 |
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| author | Quispe, Juan Gomez Nascimento, Bruno Bueno Ipaves Galvao, Douglas Soares Autreto, Pedro Alves da Silva |
| author_facet | Quispe, Juan Gomez Nascimento, Bruno Bueno Ipaves Galvao, Douglas Soares Autreto, Pedro Alves da Silva |
| contents | The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results indicate that Li-atom adsorption is moderate (around 0.70 eV), allowing for easy desorption. Moreover, energy barrier, diffusion coefficient, and open circuit voltage (OCV) calculations show rapid Li atom diffusion on the TPDH-gr surface, stable intercalation of lithium atoms, and good performance during the charge and discharge cycles of the LIB. These findings, combined with the intrinsic metallic nature of TPDH-gr, indicate that this new 2D carbon allotrope is a promising candidate for use as an anodic LIB material. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_04788 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations Quispe, Juan Gomez Nascimento, Bruno Bueno Ipaves Galvao, Douglas Soares Autreto, Pedro Alves da Silva Materials Science Applied Physics Chemical Physics Computational Physics The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results indicate that Li-atom adsorption is moderate (around 0.70 eV), allowing for easy desorption. Moreover, energy barrier, diffusion coefficient, and open circuit voltage (OCV) calculations show rapid Li atom diffusion on the TPDH-gr surface, stable intercalation of lithium atoms, and good performance during the charge and discharge cycles of the LIB. These findings, combined with the intrinsic metallic nature of TPDH-gr, indicate that this new 2D carbon allotrope is a promising candidate for use as an anodic LIB material. |
| title | TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations |
| topic | Materials Science Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2407.04788 |