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

TL;DR

This study uses DFT calculations to explore tetra-penta-deca-hexagonal graphene (TPDH-gr) as a new anode material for lithium-ion batteries, showing promising properties like moderate Li adsorption and rapid diffusion.

Contribution

It introduces TPDH-gr as a novel 2D carbon allotrope for LIBs and evaluates its potential using detailed DFT-based analyses.

Findings

Li adsorption energy around 0.70 eV

Rapid Li diffusion on TPDH-gr surface

Stable lithium intercalation and good charge-discharge performance

Abstract

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.