DFT studies of interaction of Ir cluster with O2, CO and NO

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.