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

O. M. Chernikova; H. D. Mateik; Y. V. Ogorodnik

doi:10.15330/pcss.21.3.415-419

Authors

O. M. Chernikova Kryviy Rih National University
H. D. Mateik Ivano-Frankivsk National University of Oil and Gas
Y. V. Ogorodnik Radiation Monitoring Devices, inc.

DOI:

https://doi.org/10.15330/pcss.21.3.415-419

Keywords:

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

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.

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