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

سال انتشار: 1395
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 330

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تاریخ نمایه سازی: 5 آذر 1398

چکیده مقاله:

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.

کلیدواژه ها:

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


Leila Saedi

Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran