Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory

Rengin Pekoz, Karen Johnston, Davide Donadio

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The adsorption of dichlorobenzene on flat (111) and stepped (332) Au and Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) and a fully nonlocal van der Waals density functional (vdW-DF). The equilibrium geometries and adsorption energies were computed for several different adsorption configurations. The two functionals yielded qualitatively different results, with the GGA functional predicting only weak binding compared to vdW-DF, demonstrating the importance of including nonlocal dispersion. By analyzing the electronic density and projected density of states, it was found that the interaction of dichlorobenzene with the two surfaces caused a charge redistribution, especially for the stepped surfaces. Moreover, adsorption on the step edge on Au(332) was dominated by nonlocal dispersion, whereas adsorption on the Pt(332) step was dominated by chemical bonding.

LanguageEnglish
Pages20409-20416
Number of pages8
JournalJournal of Physical Chemistry C
Volume116
Issue number38
Early online date4 Sep 2012
DOIs
Publication statusPublished - 27 Sep 2012

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Density functional theory
density functional theory
Adsorption
adsorption
gradients
approximation
functionals
Geometry
geometry
configurations
electronics
interactions
energy

Keywords

  • metal-surfaces
  • PT(111)
  • total-energy calculations
  • vicinal surfaces
  • molecule
  • carbon nanotubes
  • wave basis-set
  • AU(111) surfaces
  • benzene
  • work function

Cite this

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abstract = "The adsorption of dichlorobenzene on flat (111) and stepped (332) Au and Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) and a fully nonlocal van der Waals density functional (vdW-DF). The equilibrium geometries and adsorption energies were computed for several different adsorption configurations. The two functionals yielded qualitatively different results, with the GGA functional predicting only weak binding compared to vdW-DF, demonstrating the importance of including nonlocal dispersion. By analyzing the electronic density and projected density of states, it was found that the interaction of dichlorobenzene with the two surfaces caused a charge redistribution, especially for the stepped surfaces. Moreover, adsorption on the step edge on Au(332) was dominated by nonlocal dispersion, whereas adsorption on the Pt(332) step was dominated by chemical bonding.",
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Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory. / Pekoz, Rengin; Johnston, Karen; Donadio, Davide.

In: Journal of Physical Chemistry C, Vol. 116, No. 38, 27.09.2012, p. 20409-20416.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory

AU - Pekoz, Rengin

AU - Johnston, Karen

AU - Donadio, Davide

PY - 2012/9/27

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N2 - The adsorption of dichlorobenzene on flat (111) and stepped (332) Au and Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) and a fully nonlocal van der Waals density functional (vdW-DF). The equilibrium geometries and adsorption energies were computed for several different adsorption configurations. The two functionals yielded qualitatively different results, with the GGA functional predicting only weak binding compared to vdW-DF, demonstrating the importance of including nonlocal dispersion. By analyzing the electronic density and projected density of states, it was found that the interaction of dichlorobenzene with the two surfaces caused a charge redistribution, especially for the stepped surfaces. Moreover, adsorption on the step edge on Au(332) was dominated by nonlocal dispersion, whereas adsorption on the Pt(332) step was dominated by chemical bonding.

AB - The adsorption of dichlorobenzene on flat (111) and stepped (332) Au and Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) and a fully nonlocal van der Waals density functional (vdW-DF). The equilibrium geometries and adsorption energies were computed for several different adsorption configurations. The two functionals yielded qualitatively different results, with the GGA functional predicting only weak binding compared to vdW-DF, demonstrating the importance of including nonlocal dispersion. By analyzing the electronic density and projected density of states, it was found that the interaction of dichlorobenzene with the two surfaces caused a charge redistribution, especially for the stepped surfaces. Moreover, adsorption on the step edge on Au(332) was dominated by nonlocal dispersion, whereas adsorption on the Pt(332) step was dominated by chemical bonding.

KW - metal-surfaces

KW - PT(111)

KW - total-energy calculations

KW - vicinal surfaces

KW - molecule

KW - carbon nanotubes

KW - wave basis-set

KW - AU(111) surfaces

KW - benzene

KW - work function

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