First-principles based phenomenological study of Ni nanocubes: The effects of nanostructuring on carbon poisoning of Ni(0 0 1) nanofacets

Cited 5 time in webofscience Cited 0 time in scopus
  • Hit : 109
  • Download : 0
Ni-based catalysts are long known to be an efficient low-cost catalyst for the dry (or steam) reforming of methane. However, they are often plagued with the serious issue of carbon poisoning, eventually leading to the deactivation of Ni-based catalysts for this reaction. In order to provide an atomistic, electronic structure-based examination of Ni-based catalyst deactivation, we perform first-principles density-functional theory (DFT) calculations of chemisorbed carbon and other surface carbidic structures on Ni(0 0 1). This surface is the predominant surface of the nanocube catalysts engineered via shape-control synthesis for steam/dry reforming of methane. We calculate the chemical binding energy of carbon as a function of its surface coverage and we study the local chemical environment via its electronic structure to draw correlations between the thermodynamic (de) stability of these unwanted carbidic structures. In an attempt to mimic bond contraction at the surface of nanocatalysts, we report the influence of surface stress on our calculated values using a shape-dependent phenomenological bond contraction model. (C) 2012 Elsevier B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2013-01
Language
English
Article Type
Article
Keywords

SURFACE ENERGIES; SHAPE; SIZE; NANOPARTICLES; NANOCRYSTALS; CATALYST; METHANE; ADSORPTION; NI(111); COKE

Citation

APPLIED SURFACE SCIENCE, v.265, pp.339 - 345

ISSN
0169-4332
DOI
10.1016/j.apsusc.2012.11.008
URI
http://hdl.handle.net/10203/201643
Appears in Collection
CBE-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 5 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0