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Correlating hydrogenation activity with binding energies of hydrogen and cyclohexene on M/Pt(111) (M = Fe, Co, Ni, Cu) bimetallic surfaces

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Abstract.
This study used a combination of density functional theory (DFT) and temperature-programmed
desorption (TPD) to determine trends in the hydrogenation activity of cyclohexene on several bimetallic
surfaces prepared by modifying Pt(111) with 3d transition metals (Fe, Co, Ni, and Cu). The hydrogen
binding energy (HBE) on the subsurface Pt-3d-Pt(111) “sandwich” structures was significantly lower
than that on the corresponding 3d-Pt-Pt(111) surface structures and monometallic parent metal surfaces.
The binding of cyclohexene on these surfaces followed the same trend as that of HBE. The weaker
binding energies of atomic hydrogen and cyclohexene on Pt-3d-Pt(111) led to a novel low-temperature
hydrogenation pathway that did not occur on either 3d-Pt-Pt(111) or the corresponding parent metal
surfaces. Pt-Ni-Pt(111) had the highest hydrogenation activity among the surfaces studied, with 0.030
molecules of cyclohexene converted to cyclohexane per surface metal atom. This activity was maximized
on the Pt-Ni-Pt(111) surface, which had an intermediate cyclohexene binding energy, leading to a volcanotype
relationship between hydrogenation activity and cyclohexene binding energy.

Keywords:
Platinum
Nickel
Cobalt
Iron
Copper
Bimetallic surfaces
Hydrogenation
Cyclohexene

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Informasi Detail

Judul Seri

Journal of Catalysis

No. Panggil

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Penerbit

London : Elsevier Inc.., 2008

Deskripsi Fisik

Journal of Catalysis 257 (2008) 297–306

Bahasa

English

ISBN/ISSN

00219517

Klasifikasi

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Tipe Isi

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Tipe Media

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Tipe Pembawa

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Edisi

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Subjek

KIMIA

Info Detail Spesifik

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Pernyataan Tanggungjawab

agus

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