TODD-Graphene: A Novel Porous 2D Carbon Allotrope Designed for Superior Lithium-Ion Battery Efficiency

The category of 2D carbon allotropes has gained considerable interest due to its outstanding optoelectronic and mechanical characteristics, crucial for various device applications, including energy storage. This study uses density functional theory calculations, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics (MD) simulations (ReaxFF) to introduce TODD-Graphene, an innovative 2D planar carbon allotrope with a distinctive porous arrangement comprising 3-8-10-12 carbon rings. TODD-G exhibits intrinsic metallic properties with a low formation energy and exhibits stability in thermal and mechanical behavior. Calculations indicate a substantial theoretical capacity for adsorbing Li atoms, revealing a low average diffusion barrier of 0.83 eV. The metallic framework boasts excellent conductivity, positioning TODD-G as an active layer for superior lithium-ion battery efficiency. Charge carrier mobility calculations for electrons and holes in TODD-G surpass those of graphene. Results from classical reactive MD simulation affirm its structural integrity, maintaining stability without any bond reconstructions at 1800 K.