Qu antum mechanical study of a dsorption of CO on graphene; A Hybr id DF T calculation

In thi s study, carbon monoxide molecule in gas phase has been adsorbed on four different positi ons of a four rings graphene surfac e (top (a,b), bridge and hollow), by using B۳L YP/۶-۳۱G method. The adsor ption energy has been calculated by equation (۱): Eads. Egraphene...CO - (Egraphene + ECO ) (۱) .It was found the bridge site is better than others for adsorp tion of CO . The adsorption ener gy is about -۰.۶۷ Kcal/mol. So, this adsorption is physic al.

کلیدواژه ها:

Graphene ، carbo n monoxide ، Adsorption ، B۳lyp