Adsorption of carbon monoxide on palladium single crystal (110) in Silico

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.