Title of article
Activated non-dissociative adsorption on a compound surface: CO on NiAl(110)
Author/Authors
Bihlmayer، نويسنده , , G. and Eibler، نويسنده , , R. and Podloucky، نويسنده , , R.، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2000
Pages
6
From page
187
To page
192
Abstract
The experimentally observed large barrier of 0.67 eV for non-dissociative adsorption of CO on NiAl(110) is investigated by an ab-initio method. The adsorption process is modeled by moving CO in a quasistatic manner to the four high-symmetry adsorption sites of the NiAl(110) surface. A barrier of 0.43 eV is calculated for CO adsorption on the Ni-bridged site at a surface to C distance of 2.12 إ which, according to analysis of the results, is caused by the dominating repulsive interaction of Al sp states with the CO states. For the other adsorption sites studied, chemical bonding overcomes the repulsion.
Keywords
Adsorption kinetics , CARBON MONOXIDE , Chemisorption , Density functional calculations , NiAl
Journal title
Surface Science
Serial Year
2000
Journal title
Surface Science
Record number
1687606
Link To Document