چکیده مقاله
The interaction of nickel ions adsorbed on 5,0 zigzag graphene functionalized by hydroxyl GO and also functionalized by glycine amino acid GO G was studied by using density functional DFT calculations Geometry optimizations and adsorption energies calculated at the B3LYP/6 31G d,p level of theory by using the Gaussian 03 suite of programs By the results chemisorption appears for both structures All the calculations accomplished at 283K Ead estimated for them and results show good agreement with experience Further more the amount of HOMO & LUMO energy gap Eg increasing by adding amino acid functional groups So this nano composite has a significant raised and modified effect on adsorption procedure
کلیدواژهها
نویسندگان
Leila Saedi
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
شیوه ارجاع
Saedi, Leila,1395,Wastewater Purification Involved Nickel Ions by GO (Graphene Oxide) and GO-Glycine Nanocomposite as Adsorbents: A DFT Study,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