A First Principle Study of Nitrogen-Doped Graphene as Advanced Cathode Materials for Aluminum Ion Battery

Abstract

Rechargeable aluminum ion batteries (AIBs), with their abundance of materials, environmental friendliness, and affordability, have been dubbed the most promising competitor to take the place of well-developed lithium-ion batteries. Increases in energy density, battery potential, and storage capacity are, nonetheless, desperately needed. Regarding this, consideration should be given to the positive electrode materials since they have an impact on the electrochemical performance. The potential uses of nitrogen-doped defective graphene materials as very promising interface energy storage materials in aluminum-ion batteries (AIBs) are investigated in-depth using first principles calculations. First, structural optimization and stability (like, cohesive energy, and formation energy) of N-doped graphene sheets has been investigated, and their electronic properties (i.e, average voltage, and open circuit voltage (OCV)) have been explored using first principles theory. The batteries ability to store aluminum was tested by conducting single and multiple aluminum atom adsorption experiments on N-doped graphene. Finally, the NEB approach is used to determine the diffusion barrier of Al-ion on the surface of N-doped graphene. The results of all calculations indicate that N-doped graphene is a promising choice for AlIBs.