Understanding the atomistic behavior of small molecules (O2 and N2) on monometallic M13 nanoparticles

Both experimental data and density functional theory (DFT) calculations clearly indicate that the reactivity of metal clusters for NO is determined by the energy and orbital type (4d or 5s) of the valence band top. Here, we explore this correlation for the reactivity of M13 nanoclusters, being M = A...

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Bibliographic Details
Published in:Catalysis today 2025-02, Vol.445, p.115051, Article 115051
Main Authors: Nuñez, José Luis, Colombo, Estefanía, Tranca, Ionut, Bazin, Dominique, Quaino, Paola, Tielens, Frederik
Format: Article
Language:English
Subjects:
DFT
N2 bond activation
Nano
O2 bond activation
Transition metals
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Summary:Both experimental data and density functional theory (DFT) calculations clearly indicate that the reactivity of metal clusters for NO is determined by the energy and orbital type (4d or 5s) of the valence band top. Here, we explore this correlation for the reactivity of M13 nanoclusters, being M = Ag, Au, Co, Cu, Fe, Ir, Ni, Os, Pd, Pt, Rh and Ru and adsorbed diatomic molecules, O2 or N2. The possible adsorption configurations, interatomic distances, and adsorption energies for O2 and N2 on M13 clusters have been analyzed in detail. [Display omitted] •Transition metal clusters show varying reactivity for O2 and N2 adsorption.•Adsorption energies decrease with increasing atomic number of metal elements.•Correlation between adsorption energies and molecular bond lengths observed.•Potential catalysts for oxygen and nitrogen dissociation identified.•Adsorption of O2 on nanoparticles may be up to 2.3 eV more stable than N2.
ISSN:0920-5861
DOI:10.1016/j.cattod.2024.115051