Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries

TL;DR

This paper introduces Athos-Graphene, a novel 2D carbon structure inspired by art, designed via density functional theory, showing excellent stability, electronic properties, and lithium-ion storage capacity for battery applications.

Contribution

The study presents a new 2D carbon allotrope inspired by art, with detailed computational analysis demonstrating its stability, electronic behavior, and potential as a high-capacity lithium-ion battery anode.

Findings

High thermodynamic and thermal stability of AG.

High lithium storage capacity of 836.78 mAh/g.

Low lithium diffusion barriers indicating good ion mobility.

Abstract

Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the geometric patterns of Brazilian artist Athos Bulc\~ao. Designed using density functional theory, AG features a periodic structure with high thermodynamic and thermal stability, as evidenced by a low cohesive energy of -7.96 eV/atom, the absence of imaginary phonon modes, and robust performance in ab initio molecular dynamics simulations up to 1000 K. It exhibits anisotropic mechanical properties, with Young's modulus values of 585 GPa and 600 GPa along the x- and y-directions, and Poisson's ratios of 0.19 and 0.17, respectively. Electronic structure analyses confirm its metallic behavior, while optical studies reveal anisotropic absorption in the visible and UV regions. For lithium-ion storage, Athos-Graphene shows strong Li adsorption (-2.3 to -1.0 eV), a high theoretical capacity of 836.78 mAh/g, and a low average open-circuit voltage of 0.54 V. Lithium diffusion barriers are as low as 0.3 eV on the surface and 0.66 eV between layers, with a high diffusion coefficient greater than 6x10^-6 cm^2/s. These features highlight AG as a promising anode material for high-performance lithium-ion batteries.