Modeling of 2D Materials for Sustainable Energy Storage: Opportunities and Challenges

In recent years, extensive research has been carried out on 2D materials to develop high-capacity anode materials for Li-ion batteries (LIBs). By first-principle calculations, we investigated the adsorption of Li on graphene with defects. We find that with controlled defect, we can achieve a maximum storage capacity of approximately 1675 for LIBs. However, despite enormous opportunities, we need to concern about several challenges such as adatom trapping at the defect sites, the effect of defects on adatoms diffusivity, microstructural changes, etc. In addition, our recent work shows that for the Si-based anode, we can achieve better electrochemical stability by coating the current collector surface with graphene sheets. Besides graphene, several other 2D materials such as graphene allotropes, Transition Metal Dichalcogenides (TMD), etc. have tremendous potential in energy applications. Moreover, by building heterostructures (stacking of different 2D materials), it is possible to combine the advantage and eliminate the disadvantages of the individual sheet. In this presentation, we will provide a detailed overview of opportunities and challenges of modeling of 2D materials and its heterostructures for the next-generation sustainable energy storage applications.