Hydrogen Storage of Platinum Atoms Adsorbed on Graphene: First-Principles Plane Wave Calculations

摘要

The geometrical structures of platinum atoms adsorbed on graphene were optimized using plane wave pseudopotential method with generalized gradient approximation based upon the density functional theory. Adsorption energies of both intrinsic graphene and platinum atoms adsorbed on graphene were calculated theoretically. The results show that: Compared with the intrinsic, H_2 molecules are strongly adsorbed onto the platinum atoms adsorbed on graphene with higher adsorbed energy. The difference between the highest hydrogen molecule occupied molecular orbital and the 1owest unoccupied molecular orbital is significantly reduced. Between hydrogen and other atoms, the charge transfers are apparent increased. All are help for hydrogen storage.