Speaker
Description
The increasing demand for energy storage drives the development of new anode materials to enhance the performance of lithium-ion batteries (LIBs). The commonly used graphite anode materials still possess limitations in terms of lithium-ion storage capacity, ion diffusion rate, and structural stability during battery operating cycles. This study aims to evaluate the potential of C24, B12N12, Be12O12, and Al12P12 nanocage structures as LIB anode materials using a Density Functional Theory (DFT) approach. Calculations were performed using the M06-2X functional and the 6-31+G(d) basis set. The parameters investigated include adsorption energy, energy gap, and theoretical voltage. Simulation results demonstrate that all nanocage structures are capable of interacting stably with Li atoms, as indicated by negative adsorption energies. The presence of Li atoms affects electron distribution and reduces the energy gap values across all materials, signifying an improvement in electronic conductivity. The C24 and Al12P12 structures exhibit better electronic characteristics compared to B12N12 and Be12O12 due to their lower energy gaps after Li adsorption. Theoretical voltage analysis reveals that only C24 and Al12P12 yield a positive voltage, making them more promising for application as LIB anode materials. Based on the evaluation of all parameters, the C24 structure delivers the most superior performance and holds the potential to be a candidate for lithium-ion battery anodes in future energy storage applications.
