Adsorption of platinum on the stoichiometric RuO 2(110) surface

Ping Liu; James T. Muckerman; Radoslav R. Adzic

doi:10.1063/1.2189857

Adsorption of platinum on the stoichiometric RuO ₂(110) surface

Ping Liu, James T. Muckerman, Radoslav R. Adzic

Brookhaven National Laboratory

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

11 Citations (Scopus)

Abstract

Density functional theory was used to calculate the geometries and electronic structures of Pt adsorption on the stoichiometric RuO2 (110) surface at different coverages. The calculated results revealed that the Pt atoms strongly adsorb on RuO2, and two-dimensional growth up to 1.25 ML deposition is energetically favorable. At low coverage, the binding between Pt and RuO2 is very strong, accompanied by a significant transfer of electron density from Pt to the support and a large downshift of the d -band compared to that of the unsupported Pt. At high coverage, a weak interaction of RuO2 with the Pt cluster is observed, and the electronic structure of Pt is only slightly modified with respect to that of the unsupported material. Our results suggest that among the systems investigated, the RuO2 -supported Pt at a coverage of 1 ML may become one of the best alternatives to pure Pt as a catalyst because it combines a high stability and a moderate activity similar to Pt.

Original language	English
Article number	141101
Journal	Journal of Chemical Physics
Volume	124
Issue number	14
DOIs	https://doi.org/10.1063/1.2189857
Publication status	Published - Apr 14 2006

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Adsorption of platinum on the stoichiometric RuO 2(110) surface",

abstract = "Density functional theory was used to calculate the geometries and electronic structures of Pt adsorption on the stoichiometric RuO2 (110) surface at different coverages. The calculated results revealed that the Pt atoms strongly adsorb on RuO2, and two-dimensional growth up to 1.25 ML deposition is energetically favorable. At low coverage, the binding between Pt and RuO2 is very strong, accompanied by a significant transfer of electron density from Pt to the support and a large downshift of the d -band compared to that of the unsupported Pt. At high coverage, a weak interaction of RuO2 with the Pt cluster is observed, and the electronic structure of Pt is only slightly modified with respect to that of the unsupported material. Our results suggest that among the systems investigated, the RuO2 -supported Pt at a coverage of 1 ML may become one of the best alternatives to pure Pt as a catalyst because it combines a high stability and a moderate activity similar to Pt.",

author = "Ping Liu and Muckerman, {James T.} and Adzic, {Radoslav R.}",

note = "Funding Information: This research was carried out at Brookhaven National Laboratory under contract DE-AC02-98CH10886 with the U.S. Department of Energy, Division of Chemical Sciences.",

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AU - Liu, Ping

AU - Muckerman, James T.

AU - Adzic, Radoslav R.

N1 - Funding Information: This research was carried out at Brookhaven National Laboratory under contract DE-AC02-98CH10886 with the U.S. Department of Energy, Division of Chemical Sciences.

PY - 2006/4/14

Y1 - 2006/4/14

N2 - Density functional theory was used to calculate the geometries and electronic structures of Pt adsorption on the stoichiometric RuO2 (110) surface at different coverages. The calculated results revealed that the Pt atoms strongly adsorb on RuO2, and two-dimensional growth up to 1.25 ML deposition is energetically favorable. At low coverage, the binding between Pt and RuO2 is very strong, accompanied by a significant transfer of electron density from Pt to the support and a large downshift of the d -band compared to that of the unsupported Pt. At high coverage, a weak interaction of RuO2 with the Pt cluster is observed, and the electronic structure of Pt is only slightly modified with respect to that of the unsupported material. Our results suggest that among the systems investigated, the RuO2 -supported Pt at a coverage of 1 ML may become one of the best alternatives to pure Pt as a catalyst because it combines a high stability and a moderate activity similar to Pt.

AB - Density functional theory was used to calculate the geometries and electronic structures of Pt adsorption on the stoichiometric RuO2 (110) surface at different coverages. The calculated results revealed that the Pt atoms strongly adsorb on RuO2, and two-dimensional growth up to 1.25 ML deposition is energetically favorable. At low coverage, the binding between Pt and RuO2 is very strong, accompanied by a significant transfer of electron density from Pt to the support and a large downshift of the d -band compared to that of the unsupported Pt. At high coverage, a weak interaction of RuO2 with the Pt cluster is observed, and the electronic structure of Pt is only slightly modified with respect to that of the unsupported material. Our results suggest that among the systems investigated, the RuO2 -supported Pt at a coverage of 1 ML may become one of the best alternatives to pure Pt as a catalyst because it combines a high stability and a moderate activity similar to Pt.

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