Potential reversible hydrogen storage in Li-decorated carbon allotrope PAI-Graphene: A first-principles study

Lithium decorated 2D orthorhombic (o)-B2X2 monolayers for hydrogen storage: first principles calculations

“…69 The Grimme D2 method 70 was used for taking into account the van der Waals interaction. 71 The convergence requirements for forces and energies were set to 10 −3 eV Å −1 and 10 −6 eV, respectively. To counteract any potential effects of the layers in a vertical direction, a vacuum of 20 Å was applied.…”

Hetero-atom doped graphene for marvellous hydrogen storage: unveiling recent advances and future pathways

“…This study also shows that electrostatic and van der Waal interactions are responsible for hydrogen adsorption. 257 The Lidecorated 2D irida-graphene is also a potential material for reversible hydrogen storage. Irida graphene is a metallic material exhibiting a Dirac cone positioned above the Fermi level of its band structure.…”

Ca Functionalization of the Polyaramid System for Reversible Hydrogen Storage: A DFT Study

“…Also, the average binding energies of H 2 molecules in these systems are lower, which is significant when considering the reversibility of the medium. With an average binding energy of −0.31 eV, Li + ψ-graphene binds seven H 2 molecules with an average binding energy of −0.31 eV, while in π graphene, + Li adsorbs four H 2 molecules. , Ca-decorated graphene sheets can hold five H 2 molecules with a weight % of 8.4 . Similarly, B + Ca-decorated graphene has a gravimetric weight % of 8.37 .…”