2024/07/05 by Juan Gomez Quispe, Quispe, Juan Gomez, Bruno Bueno Ipaves Nascimento +5 · 1 citation
Materials Science · #Applied Physics (physics.app-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Conducting polymers and applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2407.04788
openalex publication_date 2024/07/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
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.