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

A Banerjee, V Navarro, JWM Frenken, AP van Bavel, HPCE Kuipers and Mark Saeys UGent (2016) JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 7(11). p.1996-2001
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
DENSITY-FUNCTIONAL THEORY, SCANNING-TUNNELING-MICROSCOPY, TOTAL-ENERGY CALCULATIONS, COMBINED IN-SITU, WAVE BASIS-SET, CO DISSOCIATION, MODEL CATALYST, SURFACE, CO(0001), CARBON
journal title
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
volume
7
issue
11
pages
1996 - 2001
Web of Science type
Article
Web of Science id
000377239200010
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
9.353 (2016)
JCR rank
1/35 (2016)
JCR quartile
1 (2016)
ISSN
1948-7185
DOI
10.1021/acs.jpclett.6b00555
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8156870
handle
http://hdl.handle.net/1854/LU-8156870
date created
2016-11-16 17:14:56
date last changed
2017-03-09 12:55:02
@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},
}

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.