DensityFunctional Theory of Interaction ethylene Chloride (DCM) on Graphene Armchair Structural activated by Hydroxyl,Carboxyl and Amide

The interaction of CH2Cl2 molecule (DCM) adsorbed on 4,4 armchair functionalized graphene was studied by using density functional (DFT) calculations. Geometry optimizations and adsorption energies calculated at the B3LYP/6-31G** level of theory by using the Gaussian 03 suite of programs. By the results chemisortion appears for all of forms of DCM and GO in different sites of inerations but H&Cl-down DCM on edges of G-OH was the best results for adsorption project. Water medium and 288K were the other optimum terms for this procedure.

Keywords:

Density Functional Theory (DFT) , Methylene Chloride (DCM) , Graphene , Adsorption