  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.
