TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations

Autor:	Quispe, Juan Gomez, Nascimento, Bruno Bueno Ipaves, Galvao, Douglas Soares, Autreto, Pedro Alves da Silva
Rok vydání:	2024
Předmět:	Condensed Matter - Materials Science Physics - Applied Physics Physics - Chemical Physics Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: Submitted to JPCC
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2407.04788 Zobrazit plný text záznamu View this record from Arxiv