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
کلیدواژهها
نویسندگان
Leila Saedi
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
شیوه ارجاع
Saedi, Leila,1395,DensityFunctional Theory of Interaction ethylene Chloride (DCM) on Graphene Armchair Structural activated by Hydroxyl,Carboxyl and Amide,First National Conference on Energy Engineering and Nanotechnology of Iran,Tehran
ارائهشده در
مجموعه مقالات اولین کنفرانس ملی مهندسی انرژی و نانو فناوری ایران3 اسفند 1395 · تهران