First-principles studies on oxygen-induced faceting of Ir(210)

Payam Kaghazchi, Timo Jacob, Ivan Ermanoski, Wenhua Chen, Theodore E. Madey

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Density functional theory calculations were performed to obtain an atomistic understanding of facet formation on Ir(210). We determined geometries and energetics of clean and oxygen-covered surfaces of planar Ir(210) as well as Ir(311) and two types of Ir(110) surfaces, which are involved in faceting by forming three-sided nanopyramids. Using the energies together with the ab initio atomistic thermodynamics approach, we studied the stability of substrate and facets in the presence of an oxygen environment. Our results show that facets are stable over the entire temperature range at which oxygen is adsorbed on the surface at coverages ≥0.45 physical ML, supporting the picture of a thermodynamic driving force. We also investigated the dependence of the phase diagram on the choice of the exchange-correlation functional and obtained qualitatively the same behavior. Finally, this work helps to better understand reactivity and selectivity of O-covered planar and faceted Ir surfaces in catalysis.

Original languageEnglish (US)
Pages (from-to)1280-1288
Number of pages9
JournalACS Nano
Volume2
Issue number6
DOIs
StatePublished - Jun 1 2008
Externally publishedYes

Fingerprint

Oxygen
flat surfaces
oxygen
Thermodynamics
thermodynamics
Catalysis
Phase diagrams
catalysis
Density functional theory
reactivity
selectivity
phase diagrams
density functional theory
Geometry
Substrates
geometry
Temperature
temperature
energy

Keywords

  • Adsorption
  • Density functional theory
  • Facet formation
  • Iridium
  • Oxygen
  • Surface

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Kaghazchi, P., Jacob, T., Ermanoski, I., Chen, W., & Madey, T. E. (2008). First-principles studies on oxygen-induced faceting of Ir(210). ACS Nano, 2(6), 1280-1288. https://doi.org/10.1021/nn800210v

First-principles studies on oxygen-induced faceting of Ir(210). / Kaghazchi, Payam; Jacob, Timo; Ermanoski, Ivan; Chen, Wenhua; Madey, Theodore E.

In: ACS Nano, Vol. 2, No. 6, 01.06.2008, p. 1280-1288.

Research output: Contribution to journalArticle

Kaghazchi, P, Jacob, T, Ermanoski, I, Chen, W & Madey, TE 2008, 'First-principles studies on oxygen-induced faceting of Ir(210)', ACS Nano, vol. 2, no. 6, pp. 1280-1288. https://doi.org/10.1021/nn800210v
Kaghazchi, Payam ; Jacob, Timo ; Ermanoski, Ivan ; Chen, Wenhua ; Madey, Theodore E. / First-principles studies on oxygen-induced faceting of Ir(210). In: ACS Nano. 2008 ; Vol. 2, No. 6. pp. 1280-1288.
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