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

Rengin Pekoz; Karen Johnston; Davide Donadio

doi:10.1021/jp306062s

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

Rengin Pekoz, Karen Johnston, Davide Donadio

Chemical And Process Engineering

Research output: Contribution to journal › Article › peer-review

25 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.

Original language	English
Pages (from-to)	20409-20416
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	38
Early online date	4 Sept 2012
DOIs	https://doi.org/10.1021/jp306062s
Publication status	Published - 27 Sept 2012

Keywords

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

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10.1021/jp306062s

Cite this

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

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.",

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

author = "Rengin Pekoz and Karen Johnston and Davide Donadio",

year = "2012",

month = sep,

day = "27",

doi = "10.1021/jp306062s",

language = "English",

volume = "116",

pages = "20409--20416",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "38",

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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

Y1 - 2012/9/27

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

UR - http://pubs.acs.org/journal/jpccck

U2 - 10.1021/jp306062s

DO - 10.1021/jp306062s

M3 - Article

SN - 1932-7447

VL - 116

SP - 20409

EP - 20416

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 38

ER -

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

Abstract

Keywords

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CECAM Workshop on Modeling Metal-based Nanoparticles: environment and dynamical effects

RSC Theoretical Chemistry Group conference

ScotCHEM Computational Chemistry Symposium

Cite this

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Activities

CECAM Workshop on Modeling Metal-based Nanoparticles: environment and dynamical effects

RSC Theoretical Chemistry Group conference

ScotCHEM Computational Chemistry Symposium

Cite this