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Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis

(2014) JOURNAL OF PHYSICAL CHEMISTRY C. 118(10). p.5317-5327
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Abstract
Fischer-Tropsch synthesis is an attractive process to convert alternative carbon sources, such as biomass, natural gas, or coal, to fuels and chemicals. Deactivation of the catalyst is obviously undesirable, and for a commercial plant it is of high importance to keep the catalyst active as long as possible during operating conditions. In this study, the reactivity of CO on carbon-covered cobalt surfaces has been investigated by means of density functional theory (DFT). An attempt is made to provide insight into the role of carbon deposition on the deactivation of two cobalt surfaces: the closed-packed Co(0001) surface and the corrugated Co(11 (2) over bar1) surface. We also analyzed the adsorption and diffusion of carbon atoms on both surfaces and compared the mobility. Finally, the results for Co(0001) and Co(11 (2) over bar1) are compared, and the influence of the surface topology is assessed.
Keywords
SYNTHESIS CATALYSTS, DISSOCIATION, AUGMENTED-WAVE METHOD, BORON PROMOTION, MECHANISM, DEACTIVATION, METAL, 1ST-PRINCIPLES, HYDROGENATION, ACTIVATION

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Citation

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Chicago
Joos, Lennart, Ivo AW Filot, Stefaan Cottenier, Emiel JM Hensen, Michel Waroquier, Veronique Van Speybroeck, and Rutger A van Santen. 2014. “Reactivity of CO on Carbon-covered Cobalt Surfaces in Fischer-Tropsch Synthesis.” Journal of Physical Chemistry C 118 (10): 5317–5327.
APA
Joos, L., Filot, I. A., Cottenier, S., Hensen, E. J., Waroquier, M., Van Speybroeck, V., & van Santen, R. A. (2014). Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis. JOURNAL OF PHYSICAL CHEMISTRY C, 118(10), 5317–5327.
Vancouver
1.
Joos L, Filot IA, Cottenier S, Hensen EJ, Waroquier M, Van Speybroeck V, et al. Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis. JOURNAL OF PHYSICAL CHEMISTRY C. 2014;118(10):5317–27.
MLA
Joos, Lennart, Ivo AW Filot, Stefaan Cottenier, et al. “Reactivity of CO on Carbon-covered Cobalt Surfaces in Fischer-Tropsch Synthesis.” JOURNAL OF PHYSICAL CHEMISTRY C 118.10 (2014): 5317–5327. Print.
@article{4375833,
  abstract     = {Fischer-Tropsch synthesis is an attractive process to convert alternative carbon sources, such as biomass, natural gas, or coal, to fuels and chemicals. Deactivation of the catalyst is obviously undesirable, and for a commercial plant it is of high importance to keep the catalyst active as long as possible during operating conditions. In this study, the reactivity of CO on carbon-covered cobalt surfaces has been investigated by means of density functional theory (DFT). An attempt is made to provide insight into the role of carbon deposition on the deactivation of two cobalt surfaces: the closed-packed Co(0001) surface and the corrugated Co(11 (2) over bar1) surface. We also analyzed the adsorption and diffusion of carbon atoms on both surfaces and compared the mobility. Finally, the results for Co(0001) and Co(11 (2) over bar1) are compared, and the influence of the surface topology is assessed.},
  author       = {Joos, Lennart and Filot, Ivo AW and Cottenier, Stefaan and Hensen, Emiel JM and Waroquier, Michel and Van Speybroeck, Veronique and van Santen, Rutger A},
  issn         = {1932-7447},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY C},
  language     = {eng},
  number       = {10},
  pages        = {5317--5327},
  title        = {Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis},
  url          = {http://dx.doi.org/10.1021/jp4109706},
  volume       = {118},
  year         = {2014},
}

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