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

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


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.


N. Chaisubanan, N. Chanlek, Y. Puarporn, W. Limphirat, P. Piumsomboon, K. Pruksathorn, & M. Hunsom, Renewable Energy 139, 679 (2019) (

S. Cao, F. Tao (Feng), Y. Tang, Y. Li & J. Yu, Chemical Society Reviews 45(17), 4747 (2016) (

V.R. Cooper, A.M. Kolpak, Y. Yourdshahyan & A.M. Rappe (n.d.), Nanostructure Science and Technology 13–21 (

B. Hammer & J.K. Nørskov, Surface Science 343(3), 211 (1995) (

D. Rohendi, A. Rachmat & N. Syarif, Journal of Physics: Conference Series 1095, 012007 (2018) (

T. Toda, Journal of The Electrochemical Society 146(10), 3750 (1999) (

Antonio Aguilar-Tapia, Jean-Louis Hazemann, Jean-Marie Basset, David Loffreda, Tangui Le Bahers, Kazuhiro Takanabe, Journal of catalysis 376, 180, (2019) (

S.M.F. Shahed, A. Beniya, H. Hirata & Y. Watanabe, Journal of Chemical Physics 148(11), 114702 (2018) (

P. Ferrari, K. Hansen, P. Lievens & E. Janssens, Journal Physic Chemical and Chemical Physics 20, 29085, (2018) (

Ab initio calculation, web:

G.В. Bachelet, D.R. Hamann, M. Schluter, Physical Review B, 26, 4199, (1982).

O.M. Chernikova, Y.V. Ogorodnik, Materials Today (

How to Cite
ChernikovaO. M., MateikH. D., & OgorodnikY. V. (2020). Influence atoms of Co, Ni, Cu on the catalytic activity of small Pt clasters: First principles calculations. Physics and Chemistry of Solid State, 21(3), 415-419.
Scientific articles

Most read articles by the same author(s)