Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H₂ storage. The study reveals H₂ desorption from hydrogenated defective graphene structure, V₂₂₂, to be exothermic. H₂ adsorption and desorption processes...

The effect of hydrogen content and yield strength on the distribution of hydrogen in steel: a diffusion coupled micromechanical FEM study

In this study, we investigate the effect of the heterogeneous micromechanical stress fields resulting from the grain-scale anisotropy on the redistribution of hydrogen using a diffusion coupled crystal plasticity model. A representative volume element with periodic boundary conditions was used to model a synthetic microstructure. The effect...