Pseudo-Palladium alloys for catalytic applications

Palladium is a commonly used catalyst for the formation of C-C, C-O and C-N bonds in pharmaceutical manufacturing. However, Palladium is expensive which results in high production costs. In this project, we have used computational modelling based on density functional theory to search for possible combinations of elements which mimic the behavior of Palladium in order to lower the cost of production. We have investigated both bulk as well as nanoparticles of, e.g., Rh_0.5Ag_0.5, Pd_1-xCu_x and Pd_1-xAg_x alloyed systems and found that these systems have Palladium-like electronic properties and are therefore expected to have similar catalytic properties as pure Palladium. The Pd_1-xCu_xand Pd_1-xAg_xsystems have Palladium-like electronic structures up to about 25% Cu or Ag, respectively.