Density functional theory study of FePdn (n = 2-14) clusters and interactions with small molecules

► The magnetic moments of Pdn clusters have been enhanced with Fe impurity. ► For small molecules adsorption, the adsorption energies vary as the order of Ea(H2O) < Ea(H2) < Ea(NH3) < Ea(O2) < Ea(CO). ► The magnetic moments of FePdn clusters are reduced with the adsorbed molecules.