A theoretical study for the performance evaluation of two-dimensional Carbon Kagome Lattice as an anode material for lithium-ion batteries

Abstract

Securing high specific capacity for two-dimensional (2D) carbon allotrope materials in lithium-ion batteries (LIBs) is crucial for serving as a well-balanced anode material. Motivated by this, we utilize first-principles calculation to systematically investigate the potential of Carbon Kagome Lattice (CKL) monolayer as an effective material for LIBs. 2D CKL demonstrates excellent energetic, dynamic, and thermal stability. The lithium adsorption analysis demonstrates strong anchoring capability toward Li ions, characterized by a relatively high adsorption energy (-2.68 eV), arising from pronounced electron transfer (0.943 e) between Li ions and the CKL framework. Notably, CKL presents a low Li diffusion barrier (0.18 eV), indicating fast ion transport kinetics that are highly desirable for high-rate battery operation. Furthermore, maximum configuration of CKL delivers a high theoretical capacity of 1115.7 mAh/g, simultaneously maintaining robust structural stability throughout full Li-ions adsorption and desorption.Meanwhile, the calculated average open-circuit voltage is 1.3 V, which is comparable to that of TiO 2 (1.5-1.8 V) and h-AlC (1.38 V). Combined these merits, including strong Li adsorption, low diffusion barrier, high capacity, and structural stability, demonstrate CKL as a promising and wellbalanced carbon anode material, and provide useful insights for the rational design of advanced anode materials for LIBs.