Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study

Abstract

In this work, theoretically adsorption of N, O, NO, as well as the possible spontaneous dissociation of NO on the small cluster of Pd4 is studied. We used the theory of density functional. The main purpose is to have a reference for further study of these processes in larger clusters. It was determined the fundamental state, transi- tion states, energies of adsorption, Mulliken transfers charges and vibration frequencies of the adsorbed species. The three species are adsorbed on Pd4 vertices but with the bond inclined, between two atoms (bridged) and between three atoms (in a hole). Other types of energy capture presented lower adsorption, such as adsorption of NO with its bond parallel to a Pd-Pd edge. The NO dissociation in Pd4 must be activated. The values of energies, frequency ranges and adsorption distances relate to the number of Pd atoms involved in the interaction. This work reproduced on Pd sheets results obtained by much more expensive procedures.