NO adsorption on nickel and nickel–manganese bimetallic clusters: A density functional study

• Using first-principle calculations, we investigate Ni–Mn clusters.
• Introducing a Mn atom in Nin clusters causes increase of magnetic moment.
• Nin−1Mn clusters are more suitable than Nin clusters for NO adsorption.

Using first principle calculations, geometry, binding energies and magnetic moments of Nin and Nin−1Mn (n=2−8) clusters are reported. The stability of the clusters is discussed in terms of binding energy. The relative stability is examined using the second order energy difference. Structures of Nin and Nin−1Mn clusters are similar. The bimetallic clusters have higher magnetic moments. We have investigated the adsorption of NO molecule on these clusters since it is one of the crucial steps for activation of catalytic oxidation/reduction process. The adsorption of NO molecule is energetically more favored on bimetallic clusters. NO molecule prefers to be adsorbed near the Mn atom site. Bader charge analysis shows that electrons are transferred from metal cluster to NO molecule.

Bimetallic Nin−1Mn clusters have higher magnetic moment and lower binding energy than pure Nin clusters. NO adsorption is more favorable on bimetallic clusters.Figure optionsDownload as PowerPoint slide