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Theoretical Study of Adsorption of Pollutants Gases on Doped Fullerenes under the Influence of External Electric Field Using Density Functional Theory (DFT)

Javadi, Mohammad Hassan | 2023

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 57037 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Rahman Setayesh, Shahrbanoo
  7. Abstract:
  8. The emission of carbon dioxide gas is one of the environmental problems in the world and the elimination of CO2 receives more attention by researchers day to day. In this study ,adsorption of carbon dioxide on fullerenes adsorbents such as C26, C32, C36, C38and C44 in the absence and in the presence of electric field and also on nitrogen-doped fullerenes such as C25N, C31N, C35N, C37N and C43N in the absence and in the presence of electric field were investigated. Calculations were performed using density functional theory at the level of B3LYP/6-311++G(d,p). The computations represent that doping with nitrogen has not effect considerably on adsorption of carbon dioxide and applied electric field increased the energy of adsorption of fullerens and nitrogen-doped fullerenes. The highest adsorption energy, -91.60 kJ/mol is related to C37N adsorbent in the presence of 0.02 a.u. electric field. The energy of HOMO and LUMO orbitals, chemical potential, softness, electrophilicity, charge transfer by natural bonding orbitals, density states diagrams, intermolecular distance and molecular electrostatic potential were evaluated. Molecular electrostatic potential maps show that C37N adsorbent in the presence of 0.02a.u. electric field interacts more with the carbon dioxide which causes that the adsorption energy to be more negative.
  9. Keywords:
  10. Fullerene ; Carbon Dioxide Absorption ; Density Functional Theory (DFT) ; Greenhouse Gases ; Electric Field On Surface Adsorption Effect ; Nitrogen Doped Fullerene

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