The effect of multielectron transfer on the direction for the mechanism of heterogeneous reactions during the synthesis for nanomaterials from tungstate melts under the conditions of cationic catalysis

On the basis of ab initio analysis of the calculation of impact of the cation composition tungstate-containing melt on structural peculiarities of EAP, the differences in the structure at implementation of sequential and simultaneous six-electron transfer are determined. According to the results of...

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Bibliographic Details
Published in:Molecular Crystals and Liquid Crystals 2018-09, Vol.673 (1), p.61-69
Main Authors: Soloviev, V. V., Solyanik, L. A., Kuznetsova, T. Yu, Holik, Yu. S., Illyash, O. E., Usenko, D. V.
Format: Article
Language:English
Subjects:
ab initio-calculations
Catalysis
cation analysis
Cations
Charge transfer
Chemical synthesis
Eelectron transfer
electrochemical synthesis
Electron transfer
Mathematical analysis
Melts
Nanomaterials
Nanotechnology
tungsten carbides
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Summary:On the basis of ab initio analysis of the calculation of impact of the cation composition tungstate-containing melt on structural peculiarities of EAP, the differences in the structure at implementation of sequential and simultaneous six-electron transfer are determined. According to the results of calculations of charge on the atoms of "isolated" tungstate-ion during transfer of 6 electrons in the electrode reaction on "isolated" tungstate-anion, the W atom is the only centre of electronic attack. At the electroreduction of cationised complexes, the electron charge is transferred to the cations and to the W atom, indicating the existence of two centres of electronic attack.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2019.1578494