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

NUÑEZ, JOSÉ LUIS; COLOMBO, ESTEFANÍA; TRANCA, IONUT; BAZIN, DOMINIQUE; QUAINO, PAOLA; TIELENS, FREDERIK

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ELSEVIER SCIENCE BV

Año: 2025 vol. 445

0920-5861

Both experimental data and density functional theory (DFT) calculations clearly indicate that the reactivity ofmetal clusters for NO is determined by the energy and orbital type (4d or 5s) of the valence band top. Here, weexplore this correlation for the reactivity of M13 nanoclusters, being M = Ag, Au, Co, Cu, Fe, Ir, Ni, Os, Pd, Pt, Rhand 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.