Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
58626 | Catalysis Today | 2006 | 5 Pages |
Abstract
Hybrid DFT calculations have been carried out for IrCO, IrNO, IrO2, Ir13CO, Ir13NO, and Ir13O2 clusters in order to investigate the electronic state and the catalytic activity of Ir catalyst. The results of Ir model clusters show that the surface atoms of the Ir13 cluster have small negative charges and the clusters have strong interactions with adsorbates.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
M. Okumura, Y. Irie, Y. Kitagawa, T. Fujitani, Y. Maeda, T. Kasai, K. Yamaguchi,