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صفحه اصلی
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بیست و نهمین کنفرانس شیمی آلی ایران
The Interaction of Imidazolium and Ammonium-Based Ionic Liquids (ILs) with Fluorographene (FG) Surface: A DFT Study
نویسندگان :
Mehdi Shakourian-Fard ( دانشگاه صنعتی بیرجند ) , HamidReza Ghenaatian ( دانشگاه جهرم ) , Vali Alizadeh ( دانشگاه گرمسار )
کلید واژه ها :
Ionic Liquids،DFT،Fluorographene
چکیده مقاله :
In this work, the interaction of imidazolium and ammonium-based ionic liquids (ILs) with fluorographene (FG) surface is studied using density functional theory (DFT) calculations. The binding energy (ΔEb) values for adsorption of these ILs on the FG surface are calculated and compared with those on the graphene and hexagonal boron nitride surfaces. Furthermore, the charge transfer values in the FG…IL complexes and the reactivity parameters of FG surface and its complexes with the ILs are investigated.
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