Influence atoms of Co, Ni, Cu on the catalytic activity of small Pt clasters: First principles calculations

Abstract

Based on the calculations from the first principles, we obtained the distributions of valence electron densities and electronic energy spectra for small Ptn clusters (where n = 1-5 atoms). According to the results of calculations, it is determined that the inclusion of oxygen atoms or atoms of other kinds in small Ptn clusters, as a rule, affect the catalytic activity of research systems. It is established that during doping of small platinum clusters by atoms of 3-d transition metals (Cu, Ni, Co), the electronic structure of the cluster and the band gap change. This in turn helps to increase the catalytic activity of platinum.

Keywords

• oxide transition metals
• nanostructures
• electron density functional theory method
• pseudopotential
• state density
• electronic structure
• energy band gap
• small clusters
• fuel cells
• nanoparticles