Title of article
DFT studies of interaction of Ir cluster with O2, CO and NO
Author/Authors
X. Wang and M. Okumura ، نويسنده , , Y. Irie، نويسنده , , Y. KITAGAWA، نويسنده , , T. Fujitani، نويسنده , , Y. Maeda، نويسنده , , T. KASAI، نويسنده , , Masami K. Yamaguchi، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
311
To page
315
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.
Keywords
DFT , surface adsorption , Ir cluster , Iridium catalyst
Journal title
CATALYSIS TODAY
Serial Year
2006
Journal title
CATALYSIS TODAY
Record number
1235133
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