First-principle study of methanol adsorption on Ni (Pd)-decorated graphene

Ab initio first-principle calculations, including dispersion correction, were carried out to investigate Ni (Pd)-decorated graphene for its application as methanol storage materials. Structural optimization showed that the CH3OH molecule is physisorbed on the pristine sheet via van der Waals forces with the adsorption energy of -11.7 kcal/mol. It was found that unlike the pristine graphene, metal-decorated sheet can effectively interact with the CH3OH molecule, so that single Ni and Pd atoms prefer to bind strongly on the top of the bridge site of graphene, and each metal atom bound on the sheet may adsorb up to four CH(3)OHs. Furthermore, no bond dissociation was observed for the adsorption of CH3OH on Ni (Pd)-decorated graphene, which means that decorated sheet can act as a storage device for methanol safety storage. The results also indicated that decoration of the Ni and Pd atoms on the surface of graphene induces some changes in the electronic properties of the sheet and its E (g) remained unchanged after the adsorption of CH3OH molecules.