Graphene and reduced graphene oxide (rGO) are commonly used as anode materials in lithium-ion batteries, but their performance is limited by irregular oxygen groups and poor crystalline order. To address this, we employed an evolutionary algorithm to predict two novel 2D oxocarbon structures: 2D-C \(_6\) O \(_6\) and 2D Kagome-C \(_6\) O \(_6\) . Using density functional theory (DFT), we investigated their structural and electronic properties for potential Li-ion battery applications. Phonon and ab initio molecular dynamics (AIMD) simulations confirm the dynamic and thermal stability of both materials at 300K. However, at 1000K, 2D Kagome-C \(_6\) O \(_6\) undergoes structural degradation, while 2D-C \(_6\) O \(_6\) remains stable. Upon lithium adsorption, 2D-C \(_6\) O \(_6\) exhibits metallic behavior, high electrical conductivity, and a significant capacity of 1128 mAhg \(^{-1}\) with an energy density of 1974 mWhg \(^{-1}\) , outperforming many other 2D materials. In contrast, 2D Kagome-C \(_6\) O \(_6\) degrades under lithium adsorption, limiting its application. If experimentally validated, 2D-C \(_6\) O \(_6\) could enhance the performance of Li-ion batteries.
