Theoretical Study of Organic Pollutants Adsorption on Graphene, Doped Graphene and Defective Graphene Nanosheets

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Yeganeh, Raziyeh | 2018

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 50814 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Rahman Setayesh, Shahrbanou
Abstract:
Among the xenobiotic compounds, chlorophenols are considered to be as the most dangerous compounds for the environment and living organisms. These compounds are abundantly found in the wastewater of many chemical industry factories. In this research, by using Gaussian software and density functional theory at the level of B3LYP / 6-31G (d, p),the adsorption of molecules such as phenol, 2-chlorophenol, 4-chlorophenol and 2,4-dichlorophenol over graphene, nitrogen and boron doped graphene sheet are studied. The most stable configurations were determined and adsorption energies were calculated. In addition, to understand the adsorption mechanism, electron properties such as state density and charge transfer were investigated. Analysis of HOMO and LUMO energy levels, hardness, softness, electrophilicity, dipole moment and exlent of in active centers of these adsorbents has led to the conclusions that in most cases, graphene doping increases the adsorption of pollutants and among the chlorophenol, 4- chlorophenol has the highest adsorption over the boron doped graphene nanosheet (pyridinic)
Keywords:
Adsorption ; Chlorophenols ; Graphene ; Density Functional Theory (DFT) ; Nitrogen Doped Graphene

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