شماره ركورد كنفرانس :
4073
عنوان مقاله :
DensityFunctional Theory of Interaction ethylene Chloride (DCM) on Graphene Armchair Structural activated by Hydroxyl, Carboxyl and Amide
پديدآورندگان :
Saedi Leila Iranian.chemist2000@gmail.com a Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
كليدواژه :
Density Functional Theory (DFT) , Methylene Chloride (DCM) , Graphene , Adsorption
عنوان كنفرانس :
اولين كنفرانس ملي مهندسي انرژي و نانو فناوري ايران
چكيده فارسي :
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.
