A Theoretical Investigation of Adsorption Energy of a Simple Reaction of FTS by Density Functional Theory (DFT)

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Hashemi , Abdol Rasoul | 2012

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 45568 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Gholami, MohammadReza; Alahyfard, MohammadReza
Abstract:
The advent and advancement of technology through the conversion of Gas-Synthesis (a mixture of CO and H) into liquid hydrocarbons, by Fischer- Tropsch synthesis (FTS) gives more promising future in this field. Metals such as cobalt, nickel, zinc and iron are used as catalysts for FTS. Studies have shown that the surface structure of metal catalyst has a great influence on the process, and leads to different products and transition states. Iron has been known the most used and the most cost-effective metal catalyst in FTS. Different surfaces of Iron have different catalytic roles. In our work, Fe(100) -that is the most stable after Fe(110) and is known as the most active iron’s surface in FTS- was selected and a theoretical investigation of ethylene and ethane formation from ethyl radical and H, using Density Functional Theory (DFT). The resulted data suggests that the ethylene formation is energetically preferred on Fe(100)
Keywords:
Fischer-Tropsch Synthesis ; Density Functional Theory (DFT) ; Ethane ; Ethylene ; Iron 100

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