DFT study of ionic liquid adsorption on the fluorographene surface
عنوان مقاله: DFT study of ionic liquid adsorption on the fluorographene surface
شناسه ملی مقاله: NICEC16_144
منتشر شده در شانزدهمین کنگره ملی مهندسی شیمی ایران در سال 1397
شناسه ملی مقاله: NICEC16_144
منتشر شده در شانزدهمین کنگره ملی مهندسی شیمی ایران در سال 1397
مشخصات نویسندگان مقاله:
Hadiseh Heydari - Department of Chemical Engineering, Birjand University of Technology, Birjand, P.O. Box ۹۷۱۷۵/۵۶۹, Iran.
Mehdi Shakourian-Fard - Department of Chemical Engineering, Birjand University of Technology, Birjand, P.O. Box ۹۷۱۷۵/۵۶۹, Iran.
خلاصه مقاله:
Hadiseh Heydari - Department of Chemical Engineering, Birjand University of Technology, Birjand, P.O. Box ۹۷۱۷۵/۵۶۹, Iran.
Mehdi Shakourian-Fard - Department of Chemical Engineering, Birjand University of Technology, Birjand, P.O. Box ۹۷۱۷۵/۵۶۹, Iran.
In this study, we investigate the adsorption characteristics of six different ionic liquids (ILs) on a fully-fluorinated graphene (fluorographene, FG) surface using density functional theory (DFT) calculations. A systematic comparison of differences in IL binding energies (ΔEb) with fluorographene, graphene and hexagonal boron nitride surfaces indicates that fluorination strongly decreases the binding energy compared to the other two surfaces, hence resulting in the binding energetics: ΔEb(Graphene…IL)> ΔEb(Hexagonal boron-nitride…IL)> ΔEb(Fluorographene…IL). Ionic liquid interactions lead to a decrease of the HOMO-LUMO energy gap (Eg) of the FG surface, enhancing its electrical conductivity. In addition, a detailed analysis of the global molecular descriptors including the Fermi energy level (EFL), work function (WF), electronic chemical potential (μ), chemical hardness (η), global softness (S) and electrophilicity index (ω) was carried out for both the FG surface alone and the adsorbed complexes.
کلمات کلیدی: Ionic liquid, Fluorographene surface, Adsorption, DFT calculations
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/859809/