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

doi:10.1021/jp073131w

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

Division of Science (Berks)

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

41 Scopus citations

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 language	English (US)
Pages (from-to)	13786-13793
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	37
DOIs	https://doi.org/10.1021/jp073131w
State	Published - Sep 20 2007

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp073131w

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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.",

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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.

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 37

ER -

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

Abstract

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