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

José Luis Nuñez; Estefania Colombo; Ionut Tranca; Dominique Bazin; Paola Quaino; Frederik Tielens

doi:10.1016/j.cattod.2024.115051

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

José Luis Nuñez, Estefania Colombo, Ionut Tranca, Dominique Bazin, Paola Quaino, Frederik Tielens

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

2 Citations (Scopus)

Abstract

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.

Original language	English
Article number	115051
Number of pages	14
Journal	Catalysis Today
Volume	445
DOIs	https://doi.org/10.1016/j.cattod.2024.115051
Publication status	Published - Feb 2025

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© 2024 Elsevier B.V.

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

abstract = "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.",

author = "Nu{\~n}ez, {Jos{\'e} Luis} and Estefania Colombo and Ionut Tranca and Dominique Bazin and Paola Quaino and Frederik Tielens",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier B.V.",

year = "2025",

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doi = "10.1016/j.cattod.2024.115051",

language = "English",

volume = "445",

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TY - JOUR

T1 - Understanding the atomistic behavior of small molecules (O2 and N2) on monometallic M13 nanoparticles

AU - Nuñez, José Luis

AU - Colombo, Estefania

AU - Tranca, Ionut

AU - Bazin, Dominique

AU - Quaino, Paola

AU - Tielens, Frederik

PY - 2025/2

Y1 - 2025/2

N2 - 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.

AB - 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.

UR - https://www.sciencedirect.com/science/article/pii/S0920586124005455

UR - http://www.scopus.com/inward/record.url?scp=85204688558&partnerID=8YFLogxK

U2 - 10.1016/j.cattod.2024.115051

DO - 10.1016/j.cattod.2024.115051

M3 - Article

SN - 0920-5861

VL - 445

JO - Catalysis Today

JF - Catalysis Today

M1 - 115051

ER -

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

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SRP73: SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approaches

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

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SRP73: SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approaches

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