Potential anodic application of 2D h-AlC for Li and Na-ions batteries

Abstract

Choosing a suitable anode material is a fundamental step in developing the batteries to gain excellent performance. In the present work, applicability of the h-AlC monolayer is studied for anode material using first-principles based density functional theory (DFT). The metallic behaviour of the h-AlC monolayer is maintained throughout with different adsorption concentrations of Li/Na atoms, which is an excellent feature for the battery application. We report a theoretical storage capacity of 739.61 mAhg−1 and 397.58 mAhg−1 for Li and Na-adsorbed h-AlC monolayer, significantly higher than graphite, TiO2, h-AlN and many other 2D materials. A reliable diffusion barrier of 0.78 eV and 0.41 eV for Li and Na-ions on the h-AlC monolayer suggests good diffusivity. The value of open-circuit voltage (OCV) is moderate and lower than conventional anode materials such as TiO2. Our results indicate that h-AlC monolayer can be a good host material for Li-ions batteries (LIBs) and Na-ions batteries (NIBs) application. Hence, the current investigation on the potential anodic application of h-AlC monolayer is fruitful for future experimental works on lithium and sodium storage mechanisms for LIBs and NIBs.