Prediction of hydrogen storage on Y-decorated graphene: A density functional theory study

Yttrium decorated graphene has been investigated as a potential carrier for high density hydrogen storage. The adsorption energy and optimized geometry for yttrium on pristine and boron doped graphene have been studied by DFT calculations. The clustering and stability of isolated yttrium atoms on graphene has also been considered. For yttrium decorated boron doped graphene, each yttrium can attach six hydrogen molecules with average adsorption energy of −0.568 eV per hydrogen molecule and the hydrogen storage capacity of this material is 5.78 wt.%, indicating yttrium decorated boron doped graphene as a promising hydrogen storage candidate.