Interaction of CO, O, and S with metal nanoparticles on Au(111)

A theoretical study

Ping Liu, José A. Rodriguez, James Muckerman, Jan Hrbek

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

Density functional theory and slab models are used to study the unusual behavior of Mo, Ni and Ru nanoparticles on a Au(111) substrate. After considering several different structures and compositions for the metal nanoparticles on the Au(111) interface, the calculations show that the metal particles energetically prefer to be embedded into the surface or form Au/metal particles/Au(111) sandwich like structures. The calculations also indicate that the observed deactivation of the Mo/Au interface to CO, O2, and S2 adsorption is due to the passivation of Mo as a result of the intermixing between Mo and Au. Mo atoms in the substrate can be pulled out to the surface by interacting with oxygen or sulfur adatoms, eventually forming molybdenum oxides or sulfides. This process depends on a delicate balance between the adsorbate-Mo and Mo-Au interactions, and usually requires high coverages of the adsorbate. It can lead to big changes in the morphology of nanoarrays. Ru/Au(111) and Ni/Au(111) exhibit a similar behavior to that of Mo/Au(111). Thus, the phenomena described above must be taken into consideration when preparing nanoparticles on a Au template.

Original languageEnglish
Article number155416
Pages (from-to)1554161-15541610
Number of pages13987450
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number15
Publication statusPublished - Apr 2003

Fingerprint

Metal nanoparticles
Adsorbates
Carbon Monoxide
Metals
metal particles
Nanoparticles
Molybdenum oxide
nanoparticles
Adatoms
Sulfides
Substrates
Sulfur
Passivation
molybdenum sulfides
metals
Density functional theory
molybdenum oxides
sandwich structures
interactions
Oxygen

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Interaction of CO, O, and S with metal nanoparticles on Au(111) : A theoretical study. / Liu, Ping; Rodriguez, José A.; Muckerman, James; Hrbek, Jan.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 15, 155416, 04.2003, p. 1554161-15541610.

Research output: Contribution to journalArticle

@article{aab1237b3bf34c0d92112c4ba434ddde,
title = "Interaction of CO, O, and S with metal nanoparticles on Au(111): A theoretical study",
abstract = "Density functional theory and slab models are used to study the unusual behavior of Mo, Ni and Ru nanoparticles on a Au(111) substrate. After considering several different structures and compositions for the metal nanoparticles on the Au(111) interface, the calculations show that the metal particles energetically prefer to be embedded into the surface or form Au/metal particles/Au(111) sandwich like structures. The calculations also indicate that the observed deactivation of the Mo/Au interface to CO, O2, and S2 adsorption is due to the passivation of Mo as a result of the intermixing between Mo and Au. Mo atoms in the substrate can be pulled out to the surface by interacting with oxygen or sulfur adatoms, eventually forming molybdenum oxides or sulfides. This process depends on a delicate balance between the adsorbate-Mo and Mo-Au interactions, and usually requires high coverages of the adsorbate. It can lead to big changes in the morphology of nanoarrays. Ru/Au(111) and Ni/Au(111) exhibit a similar behavior to that of Mo/Au(111). Thus, the phenomena described above must be taken into consideration when preparing nanoparticles on a Au template.",
author = "Ping Liu and Rodriguez, {Jos{\'e} A.} and James Muckerman and Jan Hrbek",
year = "2003",
month = "4",
language = "English",
volume = "67",
pages = "1554161--15541610",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "15",

}

TY - JOUR

T1 - Interaction of CO, O, and S with metal nanoparticles on Au(111)

T2 - A theoretical study

AU - Liu, Ping

AU - Rodriguez, José A.

AU - Muckerman, James

AU - Hrbek, Jan

PY - 2003/4

Y1 - 2003/4

N2 - Density functional theory and slab models are used to study the unusual behavior of Mo, Ni and Ru nanoparticles on a Au(111) substrate. After considering several different structures and compositions for the metal nanoparticles on the Au(111) interface, the calculations show that the metal particles energetically prefer to be embedded into the surface or form Au/metal particles/Au(111) sandwich like structures. The calculations also indicate that the observed deactivation of the Mo/Au interface to CO, O2, and S2 adsorption is due to the passivation of Mo as a result of the intermixing between Mo and Au. Mo atoms in the substrate can be pulled out to the surface by interacting with oxygen or sulfur adatoms, eventually forming molybdenum oxides or sulfides. This process depends on a delicate balance between the adsorbate-Mo and Mo-Au interactions, and usually requires high coverages of the adsorbate. It can lead to big changes in the morphology of nanoarrays. Ru/Au(111) and Ni/Au(111) exhibit a similar behavior to that of Mo/Au(111). Thus, the phenomena described above must be taken into consideration when preparing nanoparticles on a Au template.

AB - Density functional theory and slab models are used to study the unusual behavior of Mo, Ni and Ru nanoparticles on a Au(111) substrate. After considering several different structures and compositions for the metal nanoparticles on the Au(111) interface, the calculations show that the metal particles energetically prefer to be embedded into the surface or form Au/metal particles/Au(111) sandwich like structures. The calculations also indicate that the observed deactivation of the Mo/Au interface to CO, O2, and S2 adsorption is due to the passivation of Mo as a result of the intermixing between Mo and Au. Mo atoms in the substrate can be pulled out to the surface by interacting with oxygen or sulfur adatoms, eventually forming molybdenum oxides or sulfides. This process depends on a delicate balance between the adsorbate-Mo and Mo-Au interactions, and usually requires high coverages of the adsorbate. It can lead to big changes in the morphology of nanoarrays. Ru/Au(111) and Ni/Au(111) exhibit a similar behavior to that of Mo/Au(111). Thus, the phenomena described above must be taken into consideration when preparing nanoparticles on a Au template.

UR - http://www.scopus.com/inward/record.url?scp=0037503951&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037503951&partnerID=8YFLogxK

M3 - Article

VL - 67

SP - 1554161

EP - 15541610

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 15

M1 - 155416

ER -