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Theoritical Investigation of Metallic Cations and Gas Adsorption on Surface of Carbon Nanostructures

Safdari, Fatemeh | 2018

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  1. Type of Document: Ph.D. Dissertation
  2. Language: Farsi
  3. Document No: 51870 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Tafazoli, Mohsen; Shamkhali, Amir Nasser
  7. Abstract:
  8. Carbon nanostructures are of great importance in scientific and industrial research. Two case of the important two-dimensional carbon nanostructures are graphitic carbon nitride (g-C3N4) and graphene. In the first part of this work, adsorption of important heavy metal cations including Hg+2, Ag+, Cr+3, Pb+2, Cu+2, Ni+2, Cd+2, Tl+, Sb+3, Zn+2 and As+3 on the surface of (g-C3N4) was investigated by density functional theory (DFT). The main purpose of this theoretical study is to evaluate the ability of g-C3N4 to adsorb pollutant cations. The most prominent result of this work was the ability of g-C3N4 for effective adsorption of As+3 and Sb+3 ions from aqeous solutions. Also, another important result is creation of interesting semiconductors containing cation/g-C3N4structures, in particular for Cr3+/g-C3N4 and As3+/g-C3N4 systems, which indicates their potential for future applications in Nanotechnology and photocatalysis.The second part of this study includes the calculation of CO gas adsorption on the surface of graphene doped with 3d transition adatoms (Sc-Zn) in various sites of graphene by DFT and also the investigation of plasmon enhanced scattering properties of these systems caused by CO adsorption. The results indicated that movements of Dirac points can be controlled by changing the metal type and adsorption site. In addition, CO adsorption can lead to significant changes in optical conductivities of these graphene/Metal systems, in such a way that the highest optical conductivity of some systems is moved from UV to Visible or IR regions and vice versa. Also, for graphene/V system, at some circumstances, the highest optical conductivity can be moved to Terahertz region. These results propose that the mentioned systems are good candidates for future electronic and sensor devices
  9. Keywords:
  10. Graphitic Carbon Nitride ; Graphene ; Adsorption ; Metal Cations ; Transition Metals ; Carbon Dioxide Absorption ; Heavy Metals ; Plasmon Enhanced Scattering ; Density Functional Theory (DFT)

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