Title of article
Adsorption of carbon monoxide on palladium single crystal (110) in Silico
Author/Authors
Khaled, K. F. Ain Shams University - Faculty of Education - Electrochemistry Research Laboratory, Chemistry Department, Egypt , Khaled, K. F. Taif University - Faculty of Science - Materials and Corrosion Laboratory, Chemistry Department, Saudi Arabia , El-Maghraby, A.A. Taif University - Faculty of Science - Materials and Corrosion Laboratory, Chemistry Department, Saudi Arabia , El-Maghraby, A.A. Ain Shams University - Faculty of Education - Electrochemistry Research Laboratory, Chemistry Department, Egypt
From page
193
To page
198
Abstract
We have performed density functional theory calculations to investigate the adsorption of carbon monoxide, CO on Pd(110) substrate using CASTEP module. One adsorption site and the short bridge site have been focused, as those are known to be energetically preferred at fixed coverage. At 1 ML coverage the CO molecules repel each other preventing them from aligning exactly perpendicular to the surface. The energy contribution of the tilting to the chemisorptions energy by considering a (1×1) and (2×1) surface unit cell has been calculated. The mechanism of interacting the CO molecule with Pd surface has been studied by examining the partial density of states of this system
Keywords
Chemisorption , DFT , CASTEP , CO , Pd (110)
Journal title
Journal of Materials and Environmental Science
Journal title
Journal of Materials and Environmental Science
Record number
2583222
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