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Information × Registration Number 0210U001375, 0107U000939 , R & D reports Title Influence of electronic transfer on the direction of the heterogenous reactionsmechanism at the synthesis of nano-materials popup.stage_title Head Soloviev Veniamin Vasilievich, Registration Date 10-02-2010 Organization Polava National Technical University named in the honour of Yuri Kondratyuk popup.description2 The report about SRW: 193p., 26 fig., 256 sources. Object of research is interaction of structural particles ionic melts in view of a constant electric field and адсорбционных properties of a surface of an electrode and multielectronic electrochemical processes for a substantiation of the mechanism of formation electrochemical active particles (EAP). Object - ionic tungsten- and molybdenum - containing melts. Purpose SRW - to develop principles of management of processes of electro restoration on the basis of modeling an orientation of the mechanism of heterogeneous reactions in ionic melts at synthesis of new materials by a method of high-temperature electrochemical synthesis (HTES) which are accompanied by carry of a charge in view of influence of a double layer of a surface of an electrode, an electric field and structure of electrolyte on electro regenerative ability EAP; carrying out quantum-chemical стадийности multielectronic processes of electro restoration. Methods of research - carrying out quantum-chemical modeling within the limits of not empirical variant of a method of ab initio by means of software packages GAMESS and Hyperсhem7.5. The fundamental principle cation catalysis is developed at HTES nano-materials, on the basis of developed on an example anion ХO42-(Х=Мо, W) the conceptual scheme of redistribution of electronic density under action cation environments which specifies creation of two centers of "electronic attack ": the central atom anion X and cation of salvations environments. At modeling multielectronic processes of carry of a charge in reactions of electro restoration it is revealed a priority of simultaneous carry electrons. Gain knowledge of difference of geometrical structure EAP at consecutive carry of a charge, change of an electronic structure intermediate, which formed at separate stages of electronic carry, from structure EAP at - simultaneous. The effect of transition of a superficial layer diamond without the previous metallization in the spending condition caused by change of reactionary ability of a surface of diamond at change canion of structure melt (cation catalysis) is proved, that stimulates displacement of levels of Fermi as cluster diamond, and - energy generalized МО EAP which participate in heterogeneous red-oxi reactions. Results SRW allow to expand existing representation about the general principles of a structure ionic melts, the mechanism of formation EAP and management of electrode processes which opens prospects for expansion of spheres of practical use ionic melts as the reactionary environment at new nano-materials, for realization of processes in high-temperature sources of a current, in areas of electrometallurgy, galvanotechnics, and e.t. Keywords - cation, anion, a surface to an electrode, cluster, EAP. Product Description popup.authors Бут Євген Федорович Кузнєцова Тетяна Юріївна Соловйов Веніамін Васильович Черненко Людмила Олексіївна Якубено Володимир Павлович popup.nrat_date 2020-04-02 Close