Structure and vibrations of adsorption complexes NH3/Ru(001): Density functional model cluster studies

Konstantin M. Neyman; Markus Staufer; Vladimir A. Nasluzov; Notker Rösch

doi:10.1016/S1381-1169(96)00488-8

Structure and vibrations of adsorption complexes NH₃/Ru(001): Density functional model cluster studies

Konstantin M. Neyman, Markus Staufer, Vladimir A. Nasluzov, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

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

15 Scopus citations

Abstract

The bonding and the vibrations of isolated NH₃ molecules adsorbed in the on-top and the three fold hollow positions of a Ru(001) surface have been studied with the help of a density functional model cluster method. The calculated vibrational frequencies and adsorption energies have been compared to experimental data for the stronger bound α₁ state and for the weaker bound α₂ state of NH₃ on Ru(001). The density functional results support the assignment of the α₂ state to surface complexes with on-top located adsorbates. The calculated adsorption energy is smaller for NH₃ in the three-fold hollow than in the on-top sites. This finding is at variance with a conceivable assignment of the α₁ state to NH₃ in hcp three-fold hollow sites of Ru(001).

Original language	English
Pages (from-to)	245-251
Number of pages	7
Journal	Journal of Molecular Catalysis A: Chemical
Volume	119
Issue number	1-3
DOIs	https://doi.org/10.1016/S1381-1169(96)00488-8
State	Published - 23 May 1997

Keywords

Adsorption
Ammonia
Ruthenium
Vibrations

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10.1016/S1381-1169(96)00488-8

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@article{b97019bab8e7477482b32d7da83fba88,

title = "Structure and vibrations of adsorption complexes NH3/Ru(001): Density functional model cluster studies",

abstract = "The bonding and the vibrations of isolated NH3 molecules adsorbed in the on-top and the three fold hollow positions of a Ru(001) surface have been studied with the help of a density functional model cluster method. The calculated vibrational frequencies and adsorption energies have been compared to experimental data for the stronger bound α1 state and for the weaker bound α2 state of NH3 on Ru(001). The density functional results support the assignment of the α2 state to surface complexes with on-top located adsorbates. The calculated adsorption energy is smaller for NH3 in the three-fold hollow than in the on-top sites. This finding is at variance with a conceivable assignment of the α1 state to NH3 in hcp three-fold hollow sites of Ru(001).",

keywords = "Adsorption, Ammonia, Ruthenium, Vibrations",

author = "Neyman, {Konstantin M.} and Markus Staufer and Nasluzov, {Vladimir A.} and Notker R{\"o}sch",

note = "Funding Information: The authors are grateful to the Deutsche Forschungsgemeinschaft (SFB 338), to the Bay-erischer Forschungsverbund Katalyse (FOR-KAT) and to the Fonds der Chemischen Indus-trie for financial support of this study.",

year = "1997",

month = may,

day = "23",

doi = "10.1016/S1381-1169(96)00488-8",

language = "English",

volume = "119",

pages = "245--251",

journal = "Journal of Molecular Catalysis A: Chemical",

issn = "1381-1169",

publisher = "Elsevier B.V.",

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}

TY - JOUR

T1 - Structure and vibrations of adsorption complexes NH3/Ru(001)

T2 - Density functional model cluster studies

AU - Neyman, Konstantin M.

AU - Staufer, Markus

AU - Nasluzov, Vladimir A.

AU - Rösch, Notker

N1 - Funding Information: The authors are grateful to the Deutsche Forschungsgemeinschaft (SFB 338), to the Bay-erischer Forschungsverbund Katalyse (FOR-KAT) and to the Fonds der Chemischen Indus-trie for financial support of this study.

PY - 1997/5/23

Y1 - 1997/5/23

N2 - The bonding and the vibrations of isolated NH3 molecules adsorbed in the on-top and the three fold hollow positions of a Ru(001) surface have been studied with the help of a density functional model cluster method. The calculated vibrational frequencies and adsorption energies have been compared to experimental data for the stronger bound α1 state and for the weaker bound α2 state of NH3 on Ru(001). The density functional results support the assignment of the α2 state to surface complexes with on-top located adsorbates. The calculated adsorption energy is smaller for NH3 in the three-fold hollow than in the on-top sites. This finding is at variance with a conceivable assignment of the α1 state to NH3 in hcp three-fold hollow sites of Ru(001).

AB - The bonding and the vibrations of isolated NH3 molecules adsorbed in the on-top and the three fold hollow positions of a Ru(001) surface have been studied with the help of a density functional model cluster method. The calculated vibrational frequencies and adsorption energies have been compared to experimental data for the stronger bound α1 state and for the weaker bound α2 state of NH3 on Ru(001). The density functional results support the assignment of the α2 state to surface complexes with on-top located adsorbates. The calculated adsorption energy is smaller for NH3 in the three-fold hollow than in the on-top sites. This finding is at variance with a conceivable assignment of the α1 state to NH3 in hcp three-fold hollow sites of Ru(001).

KW - Adsorption

KW - Ammonia

KW - Ruthenium

KW - Vibrations

UR - http://www.scopus.com/inward/record.url?scp=0030997034&partnerID=8YFLogxK

U2 - 10.1016/S1381-1169(96)00488-8

DO - 10.1016/S1381-1169(96)00488-8

M3 - Article

AN - SCOPUS:0030997034

SN - 1381-1169

VL - 119

SP - 245

EP - 251

JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

IS - 1-3

ER -

Structure and vibrations of adsorption complexes NH₃/Ru(001): Density functional model cluster studies

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Keywords

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