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RDF description of Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation - http://orbis.uaslp.mx/vivo/individual/scopus4606
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date: 2026-08-25T06:59:46
publisher: vivo
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Article
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Journal of Nanoparticle Research
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publication venue for: Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
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Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
type: Generically Dependent Continuant
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related by: authorship_27070
most specific type: Article
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has publication venue: Journal of Nanoparticle Research
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date time value: article date 4607
abstract: The adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the properties of the metal cluster was investigated. The interaction between the metal cluster and the graphene sheet takes place mainly through W atoms, which form up to three bonds with the support. Interaction energies are in the range from 0.6 to 1.5 eV. An amount of charge of about 0.4–0.5 e- is transferred from the cluster to the support. Geometric distortions in the metal aggregate are negligible. An important decrease in the magnetic moment of Mo3W5 with respect to its free-standing value is observed after the interaction with the support. Molecular NO adsorbs on sites involving W atoms only, both for the free-standing and the supported metal cluster. Adsorption energies are in a range from 2 to 4 eV. A parallel mode is the preferred mode from an energetic point of view. Moreover, for that parallel adsorption mode, the N–O bond is more effectively activated. Magnetic moments change largely after adsorption indicating important rearrangement in the electronic configuration of the metal cluster. An important amount of electronic charge is transferred both from the free-standing and from the supported metal cluster to NO. The amount of charge transferred seems to be closely related to the activation of the N–O bond. The effect of the graphene sheet on the catalytic properties of Mo3W5 seems to be negligible, with the exception of some changes in the electronic configuration of the cluster. © 2016, Springer Science%2bBusiness Media Dordrecht.
type: Document
e iscopus: 2-s2.0-84966394777
chemicalscas: molybdenum, 7439-98-7; nitric oxide, 10102-43-9; tungsten, 7440-33-7
issue: 5
type: Article
crisid: 4607
abstract: The adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the properties of the metal cluster was investigated. The interaction between the metal cluster and the graphene sheet takes place mainly through W atoms, which form up to three bonds with the support. Interaction energies are in the range from 0.6 to 1.5 eV. An amount of charge of about 0.4–0.5 e- is transferred from the cluster to the support. Geometric distortions in the metal aggregate are negligible. An important decrease in the magnetic moment of Mo3W5 with respect to its free-standing value is observed after the interaction with the support. Molecular NO adsorbs on sites involving W atoms only, both for the free-standing and the supported metal cluster. Adsorption energies are in a range from 2 to 4 eV. A parallel mode is the preferred mode from an energetic point of view. Moreover, for that parallel adsorption mode, the N–O bond is more effectively activated. Magnetic moments change largely after adsorption indicating important rearrangement in the electronic configuration of the metal cluster. An important amount of electronic charge is transferred both from the free-standing and from the supported metal cluster to NO. The amount of charge transferred seems to be closely related to the activation of the N–O bond. The effect of the graphene sheet on the catalytic properties of Mo3W5 seems to be negligible, with the exception of some changes in the electronic configuration of the cluster. © 2016, Springer Science Business Media Dordrecht.
estado: published
doi: 10.1007/s11051-016-3421-2
artnum: 121
type: Information Content Entity
volume: 18
freetext keyword: Density functional theory; Graphene support; Modeling and simulation; MoW clusters; Nitric oxide Adsorption; Graphene; Magnetic moments; Metals; Nitric oxide; Sheet metal; Tungsten; Catalytic properties; Electronic configuration; Geometric distortion; Gradient-corrected density functional theory; Interaction energies; Model and simulation; Molecular adsorption; MoW clusters; Density functional theory; graphene; molybdenum; nitric oxide; tungsten; adsorption; Article; catalysis; conformation; density functional theory; electron; magnetism; priority journal
related by: authorship_27069
type: Continuant