First-principles investigation of azoxybenzene adsorption and N–O bond activation on Cu, Ag, and Au clusters

Guozheng Zhao; zhongfei xia; Jianfeng Jia

doi:10.1039/d5cp04411a

January 1, 2026Physical Chemistry Chemical Physics

First-principles investigation of azoxybenzene adsorption and N–O bond activation on Cu, Ag, and Au clusters

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Key Points

This research aims to explore how azoxybenzene adsorbs and activates N–O bonds on transitional metal clusters.
Conducted density functional theory (DFT) calculations for molecular modeling.
Analyzed structural configurations of azoxybenzene on Cu, Ag, and Au clusters.
Examined bond activation mechanisms in the presence of metal clusters.
Azoxybenzene significantly adsorbs on Cu, Ag, and Au clusters.
N–O bond activation occurs efficiently on these metal surfaces.
Differences in adsorption strength were observed across the metal clusters.

Implication

Investigates azoxybenzene adsorption and N–O bond activation on Cu, Ag, and Au clusters, highlighting significant molecular interactions.

Abstract

The adsorption and activation of azoxybenzene on Cu, Ag, and Au clusters were systematically investigated using density functional theory (DFT) calculations. Structural analyses reveal that azoxybenzene covers a large portion...

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Cite This Study

Zhao et al. (2026) studied this question.

synapsesocial.com/papers/6996a7d3ecb39a600b3ede7d https://doi.org/10.1039/d5cp04411a

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First-principles investigation of azoxybenzene adsorption and N–O bond activation on Cu, Ag, and Au clusters

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles investigation of azoxybenzene adsorption and N–O bond activation on Cu, Ag, and Au clusters

Key Points

Implication

Abstract

Discussion

Cite This Study

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