| Abstract Scope |
2D materials and their heterostructures are promising energy materials. Two important computational aspects of 2DM-based batteries are addressed – (i) 2DM anode materials, and (ii) 2DM as van der Waals (vdW) slippery interface. The conventional anode materials have several problems - low gravimetric, high volume expansion, etc. We show that topologically modified 2DM (e.g., porous graphene) can be utilized as high-capacity anode materials (e.g., Li, Na, Ca-ion batteries). However, several challenges need to be addressed - trapping of adatoms at the defect sites, mechanical degradation, etc. The second part of the presentation discusses the interface of anode and current-collector (e.g., silicon anode and copper current-collector in Li-ion battery). We propose the usage of the graphene layer over the current collector as a vdW slippery interface to combat the issue of high-stress development at the anode-current collector interface during charging/discharging. Our computational results are in excellent agreement with the experimental findings. |