Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation

Authors R.M. Balabai1, D.Yu. Gritsulia1, V.G. Litovchenko2
Affiliations

1 Department of Physics and Teaching Metodology, Kryvyi Rih National University, 54, Gagarina Ave., 50085 Kryvyi Rih, Ukraine

2 V.E. Lashkaryov Institute of Semiconductor Physics, Ukranian National Academy of Sciences, 41 Nauki Ave., 03028 Kyiv, Ukraine

Е-mail [email protected]
Issue Volume 8, Year 2016, Number 2
Dates Received 01 February 2016; published online 15 June 2016
Citation R.M. Balabai, D.Yu. Gritsulia, V.G. Litovchenko, J. Nano- Electron. Phys. 8 No 2, 02007 (2016)
DOI 10.21272/jnep.8(2).02007
PACS Number(s) 71.20.Be
Keywords Transition metal’s catalysts, Silicide of transition metal, Oxides of transition metals, Ab initio calculation.
Annotation Within the methods of density functional theory and ab initio pseudopotential, we have obtained the spatial distributions of the density of valence electron and the electronic energy spectrum for the small clusters from the atoms of Cu, Ni, Co, O, Si with the aim to determine the mechanisms of their high catalytic activity. Electron’s levels of catalyst guide course of chemical reaction. We explored, that the organization of electronic states of nanocatalysts on the basis of transition metals possible control by changing the spatial organization of clusters and adding electronegative atoms.

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