Dissociative chemisorption of N2 on Rhenium: Dynamics at high impact energies

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    The dissociative chemisorption of N2 on the (0001) rhenium crystal surface is studied theoretically at high impact energies. The dynamics of the molecule is accordingly treated classically excluding tunneling processes. This study extends previous low energy studies in three important ways: (1) all six degrees of freedom of the N2 molecule are considered; (2) lateral variations (corrugation) are included in the molecule-crystal interaction potential; (3) energy exchange between the molecule and the surface is allowed for by treating the dynamics of the crystal atoms within a linear phonon forcing model. It is found that the energy transfer from the molecule to the phonons of the crystal is very significant. The smaller than unity dissociative sticking probability found experimentally even at the highest impact energies well above the barrier energy can be accounted for by the Landau-Zener probability of a transition from the dissociative potential energy surface (PES) to a non-dissociative PES.
    Original languageEnglish
    JournalSurface Science
    Volume227
    Issue number3
    Pages (from-to)224-236
    ISSN0039-6028
    DOIs
    Publication statusPublished - 1990

    Cite this

    @article{efc59518981d456b8ddbebc9e68a9e30,
    title = "Dissociative chemisorption of N2 on Rhenium: Dynamics at high impact energies",
    abstract = "The dissociative chemisorption of N2 on the (0001) rhenium crystal surface is studied theoretically at high impact energies. The dynamics of the molecule is accordingly treated classically excluding tunneling processes. This study extends previous low energy studies in three important ways: (1) all six degrees of freedom of the N2 molecule are considered; (2) lateral variations (corrugation) are included in the molecule-crystal interaction potential; (3) energy exchange between the molecule and the surface is allowed for by treating the dynamics of the crystal atoms within a linear phonon forcing model. It is found that the energy transfer from the molecule to the phonons of the crystal is very significant. The smaller than unity dissociative sticking probability found experimentally even at the highest impact energies well above the barrier energy can be accounted for by the Landau-Zener probability of a transition from the dissociative potential energy surface (PES) to a non-dissociative PES.",
    author = "Henriksen, {Niels Engholm} and Billing, {Gert D.} and Hansen, {Flemming Yssing}",
    year = "1990",
    doi = "10.1016/S0039-6028(05)80010-X",
    language = "English",
    volume = "227",
    pages = "224--236",
    journal = "Surface Science",
    issn = "0039-6028",
    publisher = "Elsevier",
    number = "3",

    }

    Dissociative chemisorption of N2 on Rhenium: Dynamics at high impact energies. / Henriksen, Niels Engholm; Billing, Gert D.; Hansen, Flemming Yssing.

    In: Surface Science, Vol. 227, No. 3, 1990, p. 224-236.

    Research output: Contribution to journalJournal articleResearchpeer-review

    TY - JOUR

    T1 - Dissociative chemisorption of N2 on Rhenium: Dynamics at high impact energies

    AU - Henriksen, Niels Engholm

    AU - Billing, Gert D.

    AU - Hansen, Flemming Yssing

    PY - 1990

    Y1 - 1990

    N2 - The dissociative chemisorption of N2 on the (0001) rhenium crystal surface is studied theoretically at high impact energies. The dynamics of the molecule is accordingly treated classically excluding tunneling processes. This study extends previous low energy studies in three important ways: (1) all six degrees of freedom of the N2 molecule are considered; (2) lateral variations (corrugation) are included in the molecule-crystal interaction potential; (3) energy exchange between the molecule and the surface is allowed for by treating the dynamics of the crystal atoms within a linear phonon forcing model. It is found that the energy transfer from the molecule to the phonons of the crystal is very significant. The smaller than unity dissociative sticking probability found experimentally even at the highest impact energies well above the barrier energy can be accounted for by the Landau-Zener probability of a transition from the dissociative potential energy surface (PES) to a non-dissociative PES.

    AB - The dissociative chemisorption of N2 on the (0001) rhenium crystal surface is studied theoretically at high impact energies. The dynamics of the molecule is accordingly treated classically excluding tunneling processes. This study extends previous low energy studies in three important ways: (1) all six degrees of freedom of the N2 molecule are considered; (2) lateral variations (corrugation) are included in the molecule-crystal interaction potential; (3) energy exchange between the molecule and the surface is allowed for by treating the dynamics of the crystal atoms within a linear phonon forcing model. It is found that the energy transfer from the molecule to the phonons of the crystal is very significant. The smaller than unity dissociative sticking probability found experimentally even at the highest impact energies well above the barrier energy can be accounted for by the Landau-Zener probability of a transition from the dissociative potential energy surface (PES) to a non-dissociative PES.

    U2 - 10.1016/S0039-6028(05)80010-X

    DO - 10.1016/S0039-6028(05)80010-X

    M3 - Journal article

    VL - 227

    SP - 224

    EP - 236

    JO - Surface Science

    JF - Surface Science

    SN - 0039-6028

    IS - 3

    ER -