ASED-MO STUDY FOR THE COADSORPTION OF CO AND K ON Ni(100) SURFACE

The interactions between CO and K on Ni(100) are studied using ASED-MO theory. The activation barrier for CO dissociation is greatly decreased in the presence of K, it is caused mainly by the direct local interaction between CO(2π) and K(4s). The long range interaction between CO and K through the electrons of the substrate surface enhance the binding energy of the molecularly adsorbed CO on this surface.