了解小分子（O2 和 N2）在单金属 M13 纳米粒子上的原子学行为

IF 5.2 2区化学 Q1 CHEMISTRY, APPLIED Catalysis Today Pub Date : 2024-09-18 DOI:10.1016/j.cattod.2024.115051

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

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引用次数: 0

摘要

实验数据和密度泛函理论（DFT）计算都清楚地表明，金属团簇对 NO 的反应活性取决于价带顶的能量和轨道类型（4d 或 5s）。在此，我们探讨了 M13 纳米团簇（M=Ag、Au、Co、Cu、Fe、Ir、Ni、Os、Pd、Pt、Rh 和 Ru）与吸附的 O2 或 N2 二原子分子的反应性之间的相关性。我们详细分析了 O2 和 N2 在 M13 团簇上可能的吸附构型、原子间距离和吸附能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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 = 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.

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来源期刊

Catalysis Today 化学-工程：化工

CiteScore

11.50

自引率

3.80%

发文量

573

审稿时长

2.9 months

期刊介绍： Catalysis Today focuses on the rapid publication of original invited papers devoted to currently important topics in catalysis and related subjects. The journal only publishes special issues (Proposing a Catalysis Today Special Issue), each of which is supervised by Guest Editors who recruit individual papers and oversee the peer review process. Catalysis Today offers researchers in the field of catalysis in-depth overviews of topical issues. Both fundamental and applied aspects of catalysis are covered. Subjects such as catalysis of immobilized organometallic and biocatalytic systems are welcome. Subjects related to catalysis such as experimental techniques, adsorption, process technology, synthesis, in situ characterization, computational, theoretical modeling, imaging and others are included if there is a clear relationship to catalysis.