Dissociation of fast N2 molecules at a Pd(110) surface

Brüning, Karsten; Granow, J; Reiniger, M.; Heiland, W.; Vicanek, M.; Schlathölter, Thomas

doi:10.1016/s0039-6028(98)00236-2

Cited by 3 publications

(2 citation statements)

References 10 publications

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“…III are converted into energy spectra. The experimental results of our investigations on Pd͑111͒ and Pd͑110͒ have already been published 5,6 but are mentioned here again for comparison with the new simulations.…”

Section: Methodsmentioning

confidence: 86%

“…4 In our prior work on H 2 ϩ and N 2 ϩ scattered off the ͑110͒and ͑111͒-faces of palladium under grazing incidence, we could show that parallel to a low-index direction, mainly rotational excitation occurs whereas for high-index scattering, vibrational excitation is the main reason for dissociation. [5][6][7] In contrast to molecules such as H 2 or O 2 , charge transfer processes during the interaction of N 2 with metal surfaces are of minor importance for the dissociation process, [8][9][10] even though to a small extent electronical excitation due to violent collisions with surface atoms is possible. 11 N 2 is therefore a perfect system for a direct comparison of N 2 ϩ scattering experiments with purely classical simulations for neutral N 2 .…”

Section: Introductionmentioning

confidence: 99%

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Dissociation of fast N2 molecules scattered from different fcc(110) surfaces

Brüning

Heiland

Schlathölter

et al. 2000

The Journal of Chemical Physics

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The dissociation of fast nitrogen molecules with kinetic energies ranging from 200 to 2000 eV/atom was studied for grazing collisions with various fcc surfaces. At these energies, the dissociation is caused by vibrational and rotational excitation, the latter being favored for scattering along the surface semichannels. N 2 is chemically inert and interacts mainly elastically with the surfaces. A controversial question is the role of the dynamic screening of the molecular constituents by the bulk electron gas during the dissociation process. Another interesting issue is the dependence of the dissociation probability on the azimuthal scattering angle-the fragmentation is highest for the low indexed direction. We treat both problems, by comparing results obtained from the different surfaces Pd͑110͒, Ag͑110͒, and Pt͑110͒. The experimental data are compared to molecular dynamics simulations based on realistic interaction potentials as obtained from density functional theory calculations. The potentials are improved by adding an explicit dependence of the intramolecular bond strength on the molecule surface distance z, which leads to excellent agreement of experiment and simulations.

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Section: Methodsmentioning

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Dissociation of fast N2 molecules scattered from different fcc(110) surfaces

Brüning

Heiland

Schlathölter

et al. 2000

The Journal of Chemical Physics

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The broadening of energy spectra of atoms scattered by a solid surface under molecular ion bombardment

Wojciechowski¹,

Medvedeva²,

Ferleger³

et al. 1998

Nuclear Instruments and Methods in Physics Research Section B:

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First-Principles Study of Stability and N2 Activation on the Octahedron RuRh Clusters

Zhang

Huang

et al. 2022

Catalysts

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The geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the Ru4Rh2 cluster is the most stable structure which has D4h symmetry with the largest ionization potential, smallest affinity energy and larger energy gap. Furthermore, the information on adsorption and dissociation of multiple nitrogen molecules and the density of state for the octahedral Ru4Rh2 cluster is analyzed. The dissociation barrier of three nitrogen molecules further decreases to 1.18 eV with an increase in the number of N2 molecules. The co-adsorption of multiple N2 molecules facilitates the dissociation of N2 on the Ru4Rh2 cluster. The strong interaction between the antibonding orbital of N2 and the d orbital of the Ru4Rh2 cluster is illustrated by calculating and analyzing the results of PDOS, which stretches the N−N bond length and reduces the activation energy to dissociation. The antibonding orbital of the nitrogen molecule shows distinct and unique catalytic activity for the dissociation of the adsorbed nitrogen molecule on the octahedral Ru4Rh2 cluster.

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Dissociation of fast N2 molecules at a Pd(110) surface

Cited by 3 publications

References 10 publications

Dissociation of fast N2 molecules scattered from different fcc(110) surfaces

Dissociation of fast N2 molecules scattered from different fcc(110) surfaces

The broadening of energy spectra of atoms scattered by a solid surface under molecular ion bombardment

First-Principles Study of Stability and N2 Activation on the Octahedron RuRh Clusters

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