Unveiling the potential of 2D oxocarbon anodes for lithium-ion batteries: a computational exploration of 2D-C\(_6\)O\(_6\) and Kagome-C\(_6\)O\(_6\)

Abstract

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.