TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIBs), was investigated through density functional theory calculations. The results indicate that Li-atom adsorption is moderate (around 0.70 eV), allowing for easy desorption. Moreover, energy barriers (0.08-0.20 eV), diffusion coefficient (>6 × 10<sup>-6</sup> cm<sup>2</sup>/s), and open circuit voltage (0.29 V) 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.
Authors
- Pedro Alves da Silva Autreto (ORCID: https://orcid.org/0000-0002-3766-3778)
- Douglas S. Galvão (ORCID: https://orcid.org/0000-0003-0145-8358)
- Bruno Ipaves (ORCID: https://orcid.org/0000-0003-2908-4589)
- Juan Gomez Quispe (ORCID: https://orcid.org/0000-0003-1169-9964)
Institutions
- Universidade Estadual de Campinas (UNICAMP) (BR)
- Universidade Federal do ABC (BR)
Publication Details
- Journal
- ACS Omega
- Published
- 2024-09-03
- DOI
- https://doi.org/10.1021/acsomega.4c06252
- Citations
- 22
- Primary Topic
- Graphene research and applications
- Type
- article
- Field-Weighted Citation Impact
- 2.58
Funders
- Universidade Federal do ABC
- Fundação de Amparo à Pesquisa do Estado de São Paulo
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Conselho Nacional de Desenvolvimento Científico e Tecnológico