Growth pathway of Pt clusters on α-Al2O3(0001) surface

Chenggang Zhou, Jinping Wu, T. J.Dhilip Kumar, Naduvalath Balakrishnan, Robert C. Forrey, Hansong Cheng

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

We report first-principles density functional theory calculations of the interaction between platinum subnanoclusters and the α.-Al 2O3(0001) surface. Energetically the most favorable adsorption sites were identified and substantial structural relaxation upon adsorption was observed. The optimized adsorption structures and the calculated average adsorption and adhesion energies were found to be size dependent. Results show that the clusters can be stably anchored on the surface with the driving force arising from the charge transfer from Pt atoms to O atoms of the substrate. Calculations of Pt atom agglomeration vs wetting suggest that metal clustering is strongly preferred.

Original languageEnglish (US)
Pages (from-to)13786-13793
Number of pages8
JournalJournal of Physical Chemistry C
Volume111
Issue number37
DOIs
StatePublished - Sep 20 2007

Fingerprint

Adsorption
adsorption
Atoms
atoms
Structural relaxation
agglomeration
Platinum
wetting
Density functional theory
Wetting
Charge transfer
platinum
adhesion
Adhesion
Agglomeration
Metals
charge transfer
density functional theory
Substrates
metals

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Zhou, C., Wu, J., Kumar, T. J. D., Balakrishnan, N., Forrey, R. C., & Cheng, H. (2007). Growth pathway of Pt clusters on α-Al2O3(0001) surface. Journal of Physical Chemistry C, 111(37), 13786-13793. https://doi.org/10.1021/jp073131w
Zhou, Chenggang ; Wu, Jinping ; Kumar, T. J.Dhilip ; Balakrishnan, Naduvalath ; Forrey, Robert C. ; Cheng, Hansong. / Growth pathway of Pt clusters on α-Al2O3(0001) surface. In: Journal of Physical Chemistry C. 2007 ; Vol. 111, No. 37. pp. 13786-13793.
@article{73869df96d234a2d93e6135eb1877db2,
title = "Growth pathway of Pt clusters on α-Al2O3(0001) surface",
abstract = "We report first-principles density functional theory calculations of the interaction between platinum subnanoclusters and the α.-Al 2O3(0001) surface. Energetically the most favorable adsorption sites were identified and substantial structural relaxation upon adsorption was observed. The optimized adsorption structures and the calculated average adsorption and adhesion energies were found to be size dependent. Results show that the clusters can be stably anchored on the surface with the driving force arising from the charge transfer from Pt atoms to O atoms of the substrate. Calculations of Pt atom agglomeration vs wetting suggest that metal clustering is strongly preferred.",
author = "Chenggang Zhou and Jinping Wu and Kumar, {T. J.Dhilip} and Naduvalath Balakrishnan and Forrey, {Robert C.} and Hansong Cheng",
year = "2007",
month = "9",
day = "20",
doi = "10.1021/jp073131w",
language = "English (US)",
volume = "111",
pages = "13786--13793",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "37",

}

Zhou, C, Wu, J, Kumar, TJD, Balakrishnan, N, Forrey, RC & Cheng, H 2007, 'Growth pathway of Pt clusters on α-Al2O3(0001) surface', Journal of Physical Chemistry C, vol. 111, no. 37, pp. 13786-13793. https://doi.org/10.1021/jp073131w

Growth pathway of Pt clusters on α-Al2O3(0001) surface. / Zhou, Chenggang; Wu, Jinping; Kumar, T. J.Dhilip; Balakrishnan, Naduvalath; Forrey, Robert C.; Cheng, Hansong.

In: Journal of Physical Chemistry C, Vol. 111, No. 37, 20.09.2007, p. 13786-13793.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Growth pathway of Pt clusters on α-Al2O3(0001) surface

AU - Zhou, Chenggang

AU - Wu, Jinping

AU - Kumar, T. J.Dhilip

AU - Balakrishnan, Naduvalath

AU - Forrey, Robert C.

AU - Cheng, Hansong

PY - 2007/9/20

Y1 - 2007/9/20

N2 - We report first-principles density functional theory calculations of the interaction between platinum subnanoclusters and the α.-Al 2O3(0001) surface. Energetically the most favorable adsorption sites were identified and substantial structural relaxation upon adsorption was observed. The optimized adsorption structures and the calculated average adsorption and adhesion energies were found to be size dependent. Results show that the clusters can be stably anchored on the surface with the driving force arising from the charge transfer from Pt atoms to O atoms of the substrate. Calculations of Pt atom agglomeration vs wetting suggest that metal clustering is strongly preferred.

AB - We report first-principles density functional theory calculations of the interaction between platinum subnanoclusters and the α.-Al 2O3(0001) surface. Energetically the most favorable adsorption sites were identified and substantial structural relaxation upon adsorption was observed. The optimized adsorption structures and the calculated average adsorption and adhesion energies were found to be size dependent. Results show that the clusters can be stably anchored on the surface with the driving force arising from the charge transfer from Pt atoms to O atoms of the substrate. Calculations of Pt atom agglomeration vs wetting suggest that metal clustering is strongly preferred.

UR - http://www.scopus.com/inward/record.url?scp=34948878154&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34948878154&partnerID=8YFLogxK

U2 - 10.1021/jp073131w

DO - 10.1021/jp073131w

M3 - Article

VL - 111

SP - 13786

EP - 13793

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 37

ER -

Zhou C, Wu J, Kumar TJD, Balakrishnan N, Forrey RC, Cheng H. Growth pathway of Pt clusters on α-Al2O3(0001) surface. Journal of Physical Chemistry C. 2007 Sep 20;111(37):13786-13793. https://doi.org/10.1021/jp073131w