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

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.