1 1 آزمایشگاه تحقیقاتی شبیه سازی مولکولی، دانشکده شیمی، دانشگاه علم و صنعت ایران،تهران، ایران
2 2گروه شیمی، دانشگاه آزاد اسلامی، واحد تهران شرق ،تهران، ایران
عنوان مقاله [English]
Hydrogen storage capacity of defected graphene was studied by first-principles theory based on Density-functional calculations. Adsorption of molecular hydrogen on a defected graphene V2(5-8-5) and lithium doped defected graphene V2(5-8-5) was carried out. Hydrogen molecules are physisorbed on defected graphene V2(5-8-5) with binding energy about 21–48 meV. Whereas the binding energies increase up to 150–152 meV in Li doped defected graphene. Charge-density analysis indicated that the increasing of binding energy is due to the charge transfer from the H2 molecule to Li . The results explain the enhancement of storage capacity observed in some experimental hydrogen adsorption on defected graphene qualitatively.