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Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis

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Abstract
Cobalt-based catalysts undergo a massive and spontaneous reconstruction to form uniform triangular nanoislands under Fischer-Tropsch (FT) conditions. This reconstruction is driven by the unusual and synergistic adsorption of square-planar carbon and CO at the 4-fold edge sites of the nanoislands, driving the formation of triangular islands. The size of the nanoislands is determined by the balance between energy gain from creating C/CO-covered edges and energy penalty to create C/CO-covered corners. For carbon chemical potentials corresponding to FT conditions, triangular Co islands with 45 Co atoms (about 2 nm) are the most stable surface structure. Decreasing the carbon chemical potential and hence the stability of square planar carbon favors the formation of larger islands, until reconstruction becomes unfavorable and CO-covered terraces are thermodynamically the most stable. The predicted structure of the islands is consistent with in situ scanning tunneling microscopy images obtained for the first time under realistic FT reaction conditions on a Co(0001) surface.
Keywords
DENSITY-FUNCTIONAL THEORY, SCANNING-TUNNELING-MICROSCOPY, TOTAL-ENERGY CALCULATIONS, COMBINED IN-SITU, WAVE BASIS-SET, CO DISSOCIATION, MODEL CATALYST, SURFACE, CO(0001), CARBON

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Chicago
Banerjee, A, V Navarro, JWM Frenken, AP van Bavel, HPCE Kuipers, and Mark Saeys. 2016. “Shape and Size of Cobalt Nano-islands Formed Spontaneously on Cobalt Terraces During Fischer-Tropsch Synthesis.” Journal of Physical Chemistry Letters 7 (11): 1996–2001.
APA
Banerjee, A., Navarro, V., Frenken, J., van Bavel, A., Kuipers, H., & Saeys, M. (2016). Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(11), 1996–2001.
Vancouver
1.
Banerjee A, Navarro V, Frenken J, van Bavel A, Kuipers H, Saeys M. Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2016;7(11):1996–2001.
MLA
Banerjee, A, V Navarro, JWM Frenken, et al. “Shape and Size of Cobalt Nano-islands Formed Spontaneously on Cobalt Terraces During Fischer-Tropsch Synthesis.” JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7.11 (2016): 1996–2001. Print.
@article{8156870,
  abstract     = {Cobalt-based catalysts undergo a massive and spontaneous reconstruction to form uniform triangular nanoislands under Fischer-Tropsch (FT) conditions. This reconstruction is driven by the unusual and synergistic adsorption of square-planar carbon and CO at the 4-fold edge sites of the nanoislands, driving the formation of triangular islands. The size of the nanoislands is determined by the balance between energy gain from creating C/CO-covered edges and energy penalty to create C/CO-covered corners. For carbon chemical potentials corresponding to FT conditions, triangular Co islands with 45 Co atoms (about 2 nm) are the most stable surface structure. Decreasing the carbon chemical potential and hence the stability of square planar carbon favors the formation of larger islands, until reconstruction becomes unfavorable and CO-covered terraces are thermodynamically the most stable. The predicted structure of the islands is consistent with in situ scanning tunneling microscopy images obtained for the first time under realistic FT reaction conditions on a Co(0001) surface.},
  author       = {Banerjee, A and Navarro, V and Frenken, JWM and van Bavel, AP and Kuipers, HPCE and Saeys, Mark},
  issn         = {1948-7185},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  keyword      = {DENSITY-FUNCTIONAL THEORY,SCANNING-TUNNELING-MICROSCOPY,TOTAL-ENERGY CALCULATIONS,COMBINED IN-SITU,WAVE BASIS-SET,CO DISSOCIATION,MODEL CATALYST,SURFACE,CO(0001),CARBON},
  language     = {eng},
  number       = {11},
  pages        = {1996--2001},
  title        = {Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis},
  url          = {http://dx.doi.org/10.1021/acs.jpclett.6b00555},
  volume       = {7},
  year         = {2016},
}

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