caa a22 4500 475843479 CHVBK 20180406123907.0 cr unu---uuuuu 170329e20000401xx s 000 0 eng 10.1023/A:1027231410647 doi (NATIONALLICENCE)springer-10.1023/A:1027231410647 The adsorption and activation properties of precious metal clusters toward NO: a density functional study [Elektronische Daten] [Akira Endou, Nobumoto Ohashi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Ewa Broclawik] Adsorption and activation properties of precious metal clusters such as Ir, Pt, and Au toward NO were investigated by means of the density functional calculations. We focused on the geometrical features of model clusters such as the shape and the number of consisting atoms that could determine the ability for the adsorption and the activation of NO. We found that the order of the energetical stability of the adsorption states of NO can be described as Ir > Pt > Au. It depends on neither the shape of the pentaatomic clusters nor the number of atoms in the model clusters considered. The ability of the precious metal clusters for the activation of the N-O bond were also discussed from both vibrational and geometrical points of view. The substantial activation of the N-O bond was found on both the NO/Ir5 and the NO/Pt4 systems, indicating that the specific adsorption geometries enhance the ability for the activation of the N-O bond. These results indicate that the Ir cluster has the best properties for the adsorption and activation of NO. Kluwer Academic Publishers, 2000 density functional calculations nationallicence adsorption states of NO nationallicence activation of NO nationallicence precious metal clusters nationallicence Ir nationallicence Pt nationallicence Au nationallicence Endou Akira Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut Ohashi Nobumoto Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut Takami Seiichi Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut Kubo Momoji Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut Miyamoto Akira Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut Broclawik Ewa Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek Str., 30-239, Kraków, Poland aut Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 271-278 1022-5528 11-12:1-4<271 2000 11-12 11244 https://doi.org/10.1023/A:1027231410647 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1027231410647 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Endou Akira Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut NATIONALLICENCE 700 1- Ohashi Nobumoto Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut NATIONALLICENCE 700 1- Takami Seiichi Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut NATIONALLICENCE 700 1- Kubo Momoji Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut NATIONALLICENCE 700 1- Miyamoto Akira Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, 980-8579, Sendai, Japan aut NATIONALLICENCE 700 1- Broclawik Ewa Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek Str., 30-239, Kraków, Poland aut NATIONALLICENCE 773 0- Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 271-278 1022-5528 11-12:1-4<271 2000 11-12 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer