Study of UV Radiation Effects on Fischer–Tropsch Synthesis

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Bostandoust Nik, Eftekharsadat | 2009

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 39412 (04)
University: Sharif University of Technology
Department: Physics
Advisor(s): Sadighi Bonabi, Rasoul
Abstract:
Recently, The interest of using the coherent and incoherent photons in chemical synthesis have been raised considerably. In this project, theoretical calculations due to investigation of irradiation’s effects on Fischer- Tropsch synthesis have done. Fischer – Tropsch synthesis is the process that converts synthesis gas, i.e. a mixture of carbon monoxide and hydrogen, in to a wide range of long chain hydrocarbons and oxygenates. We invest the first chapter of this project to introduce of Fischer- Tropsch synthesis and its importance. Following in the next chapter we have analyzed the photocatalyst in microscopic scale. In third chapter, we have claimed the necessary theories which are useful in calculating the energy of system and its optimization. Finally in chapter four, by using the DFT and HF methods, we have reached the adsorption energy and IR frequencies of CO on TiO2 surface at the ground state and the first excited state. The results have shown that, in case of excited TiO2, the bonds of “CO” molecules become looser in compare of the ground state TiO2 case. So the likelihood of their reaction with other molecules increases
Keywords:
Photocatalyst ; Titanium Dioxide ; Density Functional Theory (DFT) ; Titanium Oxide ; Anatase ; Hartree - Fock Self Consistent Field (HF-SCF)

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