Wastewater Purification Involved Nickel Ions by GO (Graphene Oxide) and GO-Glycine Nanocomposite as Adsorbents: A DFT Study

The interaction of nickel ions adsorbed on 5,0 zigzag graphene functionalized by hydroxyl (GO) and also functionalized by glycine amino acid (GO-G) was studied by using density functional (DFT) calculations. Geometry optimizations and adsorption energies calculated at the B3LYP/6-31G(d,p) level of theory by using the Gaussian 03 suite of programs. By the results chemisorption appears for both structures. All the calculations accomplished at 283K. Ead estimated for them and results show good agreement with experience. Further more the amount of HOMO & LUMO energy gap (Eg) increasing by adding amino acid functional groups. So this nano composite has a significant raised and modified effect on adsorption procedure.

Keywords:

Density Functional Theory (DFT) , Nickle Ion , Graphene Oxide , Nanocomposite , Adsorption , wastewater