Computational modeling of two-dimensional materials for sustainable energy storage*

Two-dimensional materials (2DM) such as graphene, transition metal dichalcogenides (TMD), MXenes, and their heterostructures are among the most promising electrode candidates for radically advanced batteries. In this talk, two important computational aspects of 2DM-based batteries are addressed – (i) 2DM-based anode materials, and (ii) 2DM as van der Waals (vdW) slippery interface. The conventional anode materials have several problems, such as low gravimetric capacity and high volume expansion. We demonstrate that topologically modified 2DM can be utilized as high-capacity anode materials for Li-, Na-, and Ca-ion batteries with a capacity of 1675, 1450, and 2900 mAh/g. Moreover, by building heterostructures made by the stacking of different 2DMs, it is possible to combine the advantage and eliminate the disadvantages of the individual materials. The second part of the talk discusses the interface of anode and current-collector. To combat the issue of high-stress generations at anode-current collector interface during intercalation and deintercalation, we propose the usage of the graphene layer over the current collector as a vdW slippery interface. The computational results are in good agreement with the experimental findings.