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APPLICATIONS: Inorganic Chemistry

Membranes and electrodes for electrochemical fuel cells and Li- ion cells.

Ziubina Tatiana
Institute of Problems of Chemical Physics of RAS

DRIVER: Improve electrochemical fuel cells membrane efficiency, stability and reduce costs, investigation of influence of substrate surface structure and composition on interaction between surface and nano-particles of catalyst, revelation of activation mechanisms of adsorption of small molecules on metal nano-particles, both isolated and plotted on carrier, investigation of ion transport , investigation of lithium- adsorbing composites based on silicon, carbon nano-tubes and nano-wires.

STRATEGY: High-level quantum chemical modeling of separate stages for interactions in the molecule-catalyst-carrier systems to understand the elementary steps of processes of ion transport in electrochemical cells.

OBJECTIVE: Elaboration of principles for design of new generation of stable highly-effective metal-oxide catalysts with low content of platinum and electrode materials for lithium- ions cells with high Li capacity

IMPACT: Rise in longevity of catalysts for low-temperature fuel cells and reduction of platinum content in these systems, increase of Li capacity for electrode materials of lithium- ions cells.

USAGE: Depreciation, increasing the efficiency and longevity for air-hydrogen fuel cells and energy consumption for lithium- ions cells, and storage batteries efficiency, stability and reduce costs.

AREA: Inorganic Chemistry

Supercomputer modeling of coordination compounds

Tcymbarenko Dmitry
Moscow State Uiversity

DRIVER: Searching of new coordination compounds of alkaline, alkaline-earth and rare-earth elements with specified properties. Studying of their molecular structures, relative stability, and the direction of synthetic reactions.

STRATEGY: theoretical variation of central ions, organic substitutions in anionic ligands, number and type of neutral ligands and calculation of functional properties: molecular and orbital energies, localization of spin density, energy gains of complex formation.

OBJECTIVE: Development of new magnetic, luminescence, ferroelectric materials based on potassium, sodium, europium, cobalt and copper coordination compounds

IMPACT: Development of high density magnetic recording, electroluminescence light-emitting devices, technology of thin ferroelectric films deposition.

USAGE: electronics, nanotechnology, coordination chemistry

AREA: Engineering Sciences and Mechanical Engineering, Inorganic Chemistry

Quantum chemical modeling of properties of nano-sized semiconductor crystals

Eliseev Andrey
Moscow State Uiversity

DRIVER: Investigation of nano-sized semiconductor systems (nanocomposites “1D crystal-carbon nanotube”, modified semiconductor surfaces).

STRATEGY: Quantum chemical modeling in a framework of periodical boundary conditions with geometry optimization is aimed to determination of atomic structure and electronic properties for interpretation and prognosis of experimental data (electronic and tunneling microscopy, photoelectron spectroscopy).

OBJECTIVE: Design of nano-sized semiconductor systems with specified electron properties.

IMPACT: Revelation of impact of nano-sized state of semiconductors on their electron properties in order to directed synthesis of new electronic materials.

USAGE: Results were used for construction of models of atomic structure and electronic properties of a series of nanocomposites “1D crystal-carbon nanotube” and modified semiconductor surfaces, which are consistent with experimental data.

AREA: Engineering Sciences and Mechanical Engineering, Inorganic Chemistry

Design and quantum chemical study of electronic structures of new intermetallic compounds and derivatives

KuzneTcov Aleksey
Moscow State Uiversity

DRIVER: Representation of electronic structures of metal-metal bond based unconventional systems, the development of the fundamentals of computational design of such compounds

STRATEGY: The use of advanced methods of the evaluation of band structures of solids (DFT/LAPW; DFT/APW+lo; DFT/LDA+U) for calculating electronic structures of intermetallics and their derivatives, theoretical evaluation of electric and magnetic properties. Evaluation of the applicability and performance of various direct-space bond analysis schemes (electron density laplacian, ELF, ELI, QTAIM) for the description of metal-metal bond systems of varying dimensionality.

OBJECTIVE: The development of an effective approach for describing the bonding and properties of complex intermetallics-based systems.

IMPACT: Scientific impact, i.e. the deeper insight into the fundamental concepts of metal-metal bonding in complex systems and different aproaches to their visualization. The development of the low-dimensional metallic fragment stabilizations concepts for chemical solids and materials.

USAGE: Fundamental science - inorganic chemistry, solid state chemistry, materials science

AREA: Inorganic Chemistry, Physical Chemistry, Structure and Dynamics of Atomic-Molecular Systems