Ab Initio Studies of Coke Formation on Ni Catalysts During Methane Reforming

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The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts. The adsorption and diffusion of atomic H ... continued below

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Sholl, David S. March 5, 2006.

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The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts. The adsorption and diffusion of atomic H on several flat and stepped Ni surfaces has also been characterized experimentally.

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  • Report No.: none
  • Grant Number: FG26-02NT41538
  • DOI: 10.2172/882882 | External Link
  • Office of Scientific & Technical Information Report Number: 882882
  • Archival Resource Key: ark:/67531/metadc891621

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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.

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Creation Date

  • March 5, 2006

Added to The UNT Digital Library

  • Sept. 23, 2016, 2:42 p.m.

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  • Nov. 22, 2016, 2:19 p.m.

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Sholl, David S. Ab Initio Studies of Coke Formation on Ni Catalysts During Methane Reforming, report, March 5, 2006; United States. (digital.library.unt.edu/ark:/67531/metadc891621/: accessed October 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.