An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

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As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface ... continued below

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Neurock, Matthew September 11, 2002.

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Description

As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface coverage, defect sites and Co-Ru alloy formation. The barriers for CO activation over the ideal (0001) surfaces are quite high making CO activation at the terrace sites unlikely under operating conditions. The calculations for the overall reaction energies at the step edges indicate that these sites are much more reactive. The hydrogenation of the CHx intermediates occurs in a sequential fashion. CH1 was found to be the most stable intermediate over various surfaces. The barriers to form both CH* as well as CH{sub 4} are both found to be highly activated and potentially difficult steps. Water which is a reaction product was found to be weakly adsorbed on Co. Analysis of the microscopic reverse reaction of water activation indicates that this process has a very low activation barrier. Consequently, any water which forms desorbs or is activated to form surface hydroxyl intermediates.

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  • Report No.: None
  • Grant Number: FG26-01NT41275
  • DOI: 10.2172/909653 | External Link
  • Office of Scientific & Technical Information Report Number: 909653
  • Archival Resource Key: ark:/67531/metadc878838

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • September 11, 2002

Added to The UNT Digital Library

  • Sept. 22, 2016, 2:13 a.m.

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  • Jan. 8, 2018, 11:02 p.m.

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Neurock, Matthew. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry, report, September 11, 2002; Virginia. (digital.library.unt.edu/ark:/67531/metadc878838/: accessed April 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.