A rechargeable aluminum-ion battery exhibits outstanding perofrmance due to the rationally designed CoSe₂-based cathode material.

The separation of CO₂ from a mixture of CO₂ and N₂ using a porous graphene membrane was investigated using molecular dynamics (MD) simulations. The effects of chemical functionalization of the graphene sheet and pore rim on the gas separation performance of porous graphene membranes were examined. It was found that chemical functionalization of the graphene sheet can increase the absorption ability of CO₂, while chemical functionalization of the pore rim can significantly improve the selectivity of CO₂ over N₂. The results show that the porous graphene membrane with all-N modified pore-16 exhibits a higher CO₂ selectivity over N₂ (∼11) due to the enhanced electrostatic interactions compared to the unmodified graphene membrane. This demonstrates the potential use of functionalized porous graphene as single-atom-thick membrane for CO₂ and N₂ separation. We provide an effective way to improve the gas separation performance of porous graphene membranes, which may be useful for designing new concept membranes for other gases.

Using the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations, we investigate the He separation performance of a porous C₂N monolayer synthesized recently.

The effect of defects including vacancy and Stone–Wales (SW) defects on the Young's modulus of graphene sheets is investigated using molecular dynamic (MD) simulations. The simulations show that the presence of defects reduces the Young's modulus of graphene sheets and Young's modulus decreases with increasing degree of defects. In addition, the vacancy defects bring about a decrease in the Young's modulus, but their reconstruction is an important factor in stabilizing the modulus. Furthermore, we explore the Young's modulus of graphene with defects functionalized by hydrogen atoms and find that the hydrogenation of vacancy defects can increase the Young's modulus of the defective graphene but the hydrogenation of SW defects has the opposite effect.