Adsorption of NO on rhodium and palladium clusters: A density functional study

Akira Endou; Ryo Yamauchi; Momoji Kubo; András Stirling; Akira Miyamoto

doi:10.1016/S0169-4332(97)00202-X

Adsorption of NO on rhodium and palladium clusters: A density functional study

Akira Endou, Ryo Yamauchi, Momoji Kubo, András Stirling, Akira Miyamoto

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

18 Citations (Scopus)

Abstract

DFT calculations for the adsorption of NO on M2 and MO (M = Rh, Pd) clusters are presented. NO is adsorbed in a bridge position on M ₂ (M-NO-M) and in a bent configuration on MO (OM-NO). The adsorption energy is larger for rhodium. The overall charge transfer is a back donation of electrons to the adsorbate which leads to an increase of the NO bond. The adsorption energy is smaller when the metal is oxidized as MO.

Original language	English
Pages (from-to)	318-320
Number of pages	3
Journal	Applied Surface Science
Volume	119
Issue number	3-4
DOIs	https://doi.org/10.1016/S0169-4332(97)00202-X
Publication status	Published - 1997 Oct

Keywords

Density functional calculations
NO adsorption
Palladium
Rhodium

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/S0169-4332(97)00202-X

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abstract = " DFT calculations for the adsorption of NO on M2 and MO (M = Rh, Pd) clusters are presented. NO is adsorbed in a bridge position on M 2 (M-NO-M) and in a bent configuration on MO (OM-NO). The adsorption energy is larger for rhodium. The overall charge transfer is a back donation of electrons to the adsorbate which leads to an increase of the NO bond. The adsorption energy is smaller when the metal is oxidized as MO.",

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author = "Akira Endou and Ryo Yamauchi and Momoji Kubo and Andr{\'a}s Stirling and Akira Miyamoto",

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T1 - Adsorption of NO on rhodium and palladium clusters

T2 - A density functional study

AU - Endou, Akira

AU - Yamauchi, Ryo

AU - Kubo, Momoji

AU - Stirling, András

AU - Miyamoto, Akira

PY - 1997/10

Y1 - 1997/10

N2 - DFT calculations for the adsorption of NO on M2 and MO (M = Rh, Pd) clusters are presented. NO is adsorbed in a bridge position on M 2 (M-NO-M) and in a bent configuration on MO (OM-NO). The adsorption energy is larger for rhodium. The overall charge transfer is a back donation of electrons to the adsorbate which leads to an increase of the NO bond. The adsorption energy is smaller when the metal is oxidized as MO.

AB - DFT calculations for the adsorption of NO on M2 and MO (M = Rh, Pd) clusters are presented. NO is adsorbed in a bridge position on M 2 (M-NO-M) and in a bent configuration on MO (OM-NO). The adsorption energy is larger for rhodium. The overall charge transfer is a back donation of electrons to the adsorbate which leads to an increase of the NO bond. The adsorption energy is smaller when the metal is oxidized as MO.

KW - Density functional calculations

KW - NO adsorption

KW - Palladium

KW - Rhodium

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JF - Applied Surface Science

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ER -

Adsorption of NO on rhodium and palladium clusters: A density functional study

Abstract

Keywords

ASJC Scopus subject areas

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