Catalysis Today, Vol.23, No.4, 371-377, 1995
Co and No Chemisorption on Heavy-Metal Surfaces - Cluster Model Study
The mechanism for CO or NO strong and weak chemisorptions on tungsten and platinum surfaces is discussed by the cluster model for metal surfaces on the basis of the local density functional scheme using the norm-conserving pseudo-potential in the linear combination of atomic orbitals method. Total energies, stretching frequencies and electronic structures of adsorbed CO and NO molecules obtained by the self-consistent calculations provide us with information to understand the experimental phenomena quantitatively.