The scientific cooperation of the Boreskov Institute of Catalysis with the catalytic communities from various countries is effected in accordance with various forms of cooperation: conducting joint seminars on catalysis, exchanging the information and appropriate materials, exchanging research fellows, visiting scientific centers, and participating in congresses and symposia on theoretical and applied catalysis.
According to research programs, projects and grants, the fundamentals of catalysis are studied jointly with researchers from various universities, institutions, research laboratories and companies. BIC collaborates fruitfully on a commercial basis with the leading companies from more than 20 countries, sells licenses, know-how and performs research projects according to client requests.
Academician Valentin N. Parmon is the Russian representative in the European Federation of Catalytic Societies (EFCATS), Member of the International Association of the Catalysis Societies (IACS).
Bahrein |
1 |
India |
2 |
South Korea |
1 |
Belarus |
2 |
Ireland |
1 |
Spain |
9 |
Belgium |
5 |
Israel |
6 |
Singapore |
4 |
China |
16 |
Italy |
8 |
Switzerland |
4 |
Czechia |
4 |
Japan |
8 |
Thailand |
1 |
Egypt |
1 |
Montenegro |
4 |
Turkey |
2 |
Finland |
2 |
Netherlands |
15 |
Ukraine |
3 |
France |
10 |
Poland |
6 |
United Kingdom |
8 |
Germany |
28 |
Saudi Arabia |
4 |
USA |
6 |
Greece |
32 |
|
|
|
|
Canada |
1 |
Germany |
17 |
South Korea |
7 |
China |
9 |
Italy |
4 |
Spain |
1 |
DPRK |
5 |
Japan |
10 |
Turkey |
1 |
Estonia |
1 |
Netherlands |
3 |
USA |
13 |
ITALY
The cooperation in the frame of the agreement between Russian Academy of Sciences
(RAS) and National Council on the Scientific Research of Italy:
FRANCE
According to the agreement between RAS and CNRS BIC collaborates with:
Coordinators: Prof. O. Lapina (BIC), Prof. J.-F. Bodart (Université des Sciences et Technologies de Lille), Prof. Jean-Baptiste d’Espinose de la Caillerie (Ecole Supéireure de Physique et de Chimie Industrielles).
INDIA
In the frame of Indo-Russian Integrated Long Term Programme of cooperation in science
and technology (ILTP) BIC collaborates with:
POLAND
In the frame of RAS-PAS agreement BIC cooperates with:
GERMANY
The cooperation in the frame of the agreement between RAS and German Scientific
Research Society (GSRS) with
YUGOSLAVIA
The cooperation in the frame of the agreement between RAS and Serbian Academy of Sciences and Arts on the Project “Novel Catalytic Materials and Technologies”. Coordinators: Acad. V. Parmon (BIC), Acad. P. Putanov, Prof. B. Anadzievic (Serbian Academy of Sciences and Arts).
CZECH REPUBLIC
The cooperation with J. Heyrovského Ústav Fyzikální Chemie AV ČR (J. Heyrovsky
Institute of Physical Chemistry ASCR) on the Projects
CHINA
The cooperation in the frame of Associated Research Laboratory which was established by an agreement signed December 4, 2004 by the Boreskov Institute of Catalysis and Heilundzyan University, Harbin. Chief Executive officers of Laboratory are:
Prof. V. Bukhtiyarov (BIC) and Fu Hong-Gang (Heilundzyan University). Project “Synthesis and Modification of ZSM-12 Zeolites. Zeolite ZSM-12 in Reaction of Naphthalene Alkylation with Methanol”. Coordinators: Prof. G.J. Sheng (Heilundzyan University), Prof. G. Echevsky (BIC).
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C-O BOND SCISSION IN METHOXIDE ON Pd NANOPARTICLES: A DENSITY FUNCTIONAL STUDY
I.V. Yudanov, K.M. Neyman*, N. Rösch**
(*Institució Catalana de Recerca i Estudis Avançats, Barcelona, Spain; **Technische Universität München, Garching, Germany)
Phys. Chem. Chem. Phys., 8 (2006) pp. 2396-2401.
C-O bond scission of methoxide species adsorbed at the surface of Pd nanoparticle was studied by DF calculations for the example of cuboctahedral Pd79. To investigate different locations of adsorbed intermediates as well as the transition state of C-O bond scission, a substrate model was used, which allows one to consider adsorbates without any local geometry restrictions. In contrast to reaction sites on the flat Pd(111) surface and on extended facets, scission of the C-O bond of methoxide at cluster edges is exothermic by ~40 kJ/mol and the decomposition product CH3 is found to be stabilized there. However, the high calculated activation barrier, ~140 kJ/mol, implies only a very slow reaction compared to dehydrogenation of CH3O.
ADSORPTION OF Cu4, Ag4 AND Au4 PARTICLES ON THE REGULAR MgO(0 0 1) SURFACE: A DENSITY FUNCTIONAL STUDY USING EMBEDDED CLUSTER MODELS
Ch. Inntam*, L.V. Moskaleva*, I.V. Yudanov, K.M. Neyman**,***, N. Rösch*
(*Technische Universität München, Garching, Germany; **Institució Catalana de Recerca i Estudis Avançats, Barcelona, Spain; ***Universitat de Barcelona, Barcelona, Spain)
Chem. Phys. Lett., 417(4-6) (2006) pp. 515-520.
Cu4, Ag4, and Au4 species adsorbed on the regular MgO(0 0 1) surface are studied using a density functional method and cluster models embedded in an elastic polarizable environment. The structure of the coinage metal tetramers is only slightly distorted by adsorption on the oxide surface compared to the rhombic-planar arrangement in the gas phase. The most stable adsorption complexes of all three systems feature upright metal planar particles with the M4 moiety orthogonal to the surface and two metal atoms attached to surface oxygen anions. Au4 and Cu4 exhibit substantially stronger binding to the surface than Ag4.
A DFT STUDY OF HYDROGEN–DEUTERIUM EXCHANGE OVER OXIDIZED AND REDUCED GALLIUM SPECIES IN Ga/HZSM-5 ZEOLITE
I.V. Kuzmin*, G.M. Zhidomirov, E.J.M. Hensen**
(*Zelinsky Institute of Organic Chemistry, Moscow, Russia; **Schuit Institute of Catalysis, Eindhoven University of Technology, Eindhoven , The Netherlands)
Catal. Lett., 108(3–4) (2006) pp. 187-191. Quantum-chemical calculations give insight in the experimentally observed higher rate of hydrogen– deuterium exchange for oxidized Ga/HZSM-5 over reduced Ga/HZSM-5. The reaction is computed to be more facile over reduced (Ga+) than over oxidized (GaO+) cations. The difference lies in the difficult formation of active GaH2+ cations from Ga+ compared to facile hydrogen dissociation over GaO+ to give active GaHOH+ cations. Neutral gallium oxide clusters are shown to have a lower intrinsic activity than GaO+ cations.
INTERACTION OF Co6 CLUSTER WITH γ-ALUMINA SURFACE: A QUANTUM CHEMICAL STUDY
M.N. Mikhailov*, G.M. Zhidomirov, A.Yu. Krylova*
(*Zelinsky Institute of Organic Chemistry, Moscow, Russia)
Russ. Chem. Bull., 10 (2005) pp. 2264-2269. The interaction of Co6 cluster with partially dehydroxylated γ-alumina surface was studied by the DFT method. Hydrogen atoms of surface hydroxyl groups can be transferred to the metal particle to form partially oxidized cobalt states. The energy characteristics of hydrogen transfer were determined and changes in the electronic structure of supported Co6 particles were characterized.
MoS2 SINGLE SLAB AS A MODEL FOR ACTIVE COMPONENT OF HYDRODESULFURIZATION CATALYST: A QUANTUM CHEMICAL STUDY. 1. MOLECULAR AND ELECTRONIC STRUCTURE OF Mo12S24 MACROMOLECULE AND ITS ADSORPTION COMPLEX WITH H2S
I.I. Zakharov, A.N. Startsev
Russ. Chem. Bull., 10 (2005) pp. 2259-2263.
The molecular and electronic structure of Mo12S24 macromolecule as the MoS2 single slab structure was calculated by the density functional theory (DFT) method with the B3P86 hybrid exchange-correlation functional. The results of calculations point to slight relaxation of coordinatively unsaturated Mo and S atoms, which is consistent with the published data. The calculated width of the forbidden band (0.85-0.98 eV) is comparable with the experimental value (1.30 eV) and similar to that obtained from DFT calculations with periodic boundary conditions (0.89 eV). The surface Mo centers in the Mo12S24 macromolecule are more reduced than the internal Mo(IV) atoms. In order to characterize the adsorption capacity of coordinatively unsaturated Mo centers, a Mo12S24•6H2S adsorption complex was calculated. The structure and energy characteristics of the adsorption complex point to a weak donor-acceptor interaction of the π-lone pair of H2S molecule with the surface (reduced) Mo centers. The active center of thiophene hydrodesulfurization catalysts is formed as a result of the oxidative addition of hydrogen followed by occlusion of hydrogen into the MoS2 matrix.
THE MOLECULAR AND ELECTRONIC STRUCTURE OF THE Mo12S24 MACROMOLECULE AS A MODEL OF THE ACTIVE COMPONENT OF A HYDRODESULFURIZATION CATALYST
I.I. Zakharov, O.V. Voroshina, A.N. Startsev
Russ. J. Phys. Chem., 80(7) (2006) pp. 1083-1087.
The density functional theory (DFT) with the B3P86 hybrid exchange-correlation functional was used to calculate the molecular and electronic structure of the Mo12S24 macromolecule as a single MoS2 layered structure slab. Calculations with geometry optimization are indicative of insignificant relaxation of the coordinatively unsaturated Mo and S atoms, which corresponds with the literature DFT data on the MoS2 single slab obtained with periodic boundary conditions. The calculated forbidden band width (0.85–0.98 eV) is comparable with its experimental value (1.30 eV) and the results of DFT calculations of MoS2 with periodic boundary conditions (0.89 eV). An analysis of the electronic state of the surface Mo centers in the Mo12S24 macromolecule showed that these centers were reduced to a greater degree than the Mo(IV) atoms in the bulk. The adsorption complex between the Mo12S24 macromolecule and six H2S molecules was calculated to characterize the adsorption ability of the coordinatively unsaturated Mo centers. The structure and energy characteristics of the adsorption complex corresponded to weak donor-acceptor interaction between the -lone pair of H2S and the surface (reduced) Mo centers. The suggestion was made that the active center of the catalytic cycle of thiophene hydrodesulfurization should induce the oxidative addition of H2 followed by the occlusion of hydrogen into the MoS2 matrix.
QUANTUM-CHEMICAL ANALYSIS OF THE CuCl2 MOLECULE
S.F. Ruzankin, V.F. Anufrienko, S.A. Yashnik, Z.R. Ismagilov
J. Struct. Chem., 47(3) (2006) pp. 404-412.
This paper reports on quantum-chemical analysis of the linear structure of CuCl2 by Hartree-Fock (HF) and density functional theory (DFT) methods and also by time-dependent HF (TD HF) and DFT (TD DFT) techniques. Using pure DFT exchange correlation functional (B3LYP) yields the best agreement with the experimental electronic spectra of CuCl2. In this case, the odd electron is delocalized over the molecule, spin density on copper being 0.27. The ground state of the CuCl2 molecule is 2Πg with linear geometry.
ASFMS: A PROGRAM PACKAGE FOR AB INITIO CALCULATION OF ABSORPTION SPECTRA BY FULL MULTIPLE SCATTERING
S.Ph. Ruzankin
Comp. Mater. Sci., 36(1-2) (2006) pp. 184-188.
The program package ASFMS for ab initio self- consistent field (SCF) all-electron full multiple scattering (MS) computations of electron structure and absorption spectra of large systems was developed. ASFMS can compute the X-ray absorption fine structure (XAFS) and near-edge structure (XANES) spectra. Unlike other programs ASFMS can be applied to calculations of pre-edge structure and transition intensity in ultraviolet region. Another advantage of ASFMS consists in using additional cluster boundary conditions for modeling of ionic and covalent solids. Effective algorithms are implemented to reduce the time of the computation and storage.
NATURE OF THE CHEMICAL BOND OF HYDROGEN AND OXYGEN ATOMS WITH Pt(100) SURFACE: QUANTUM CHEMICAL CALCULATION AND DISAPPEARANCE POTENTIAL SPECTRA
V.M. Tapilin, V.D. Tsybiktarov, A.R. Cholach
Russ. J. Struct. Chem., 47(5) (2006) pp. 808-812.
Electronic structures of clean, hydrogen covered, and oxygen covered Pt(100)-(1x1) surface have been calculated. Both absorbates form surface subzones localized below the metal conduction band and overlapping partially with it. Furthermore, the local density of states (LDOS) reveals the peaks of the resonant state on the absorbed atoms which are narrower for hydrogen than for oxygen. The comparison of LDOS on absorbed and Pt atoms shows that subzone surface states are responsible for the covalent component of the chemical bond between absorbed and platinum atoms, while resonant states make the ionic contribution. The obtained LDOS were used to calculate disappearance potential spectra. Theoretical spectra are well consistent with experimental ones.
ELECTRONIC STRUCTURE OF ZrO2 AND HfO2
T.E. Perevalov*, A.V. Shaposhnikov*, K.A. Nasyrov*, D.V. Gritsenko*, V.A. Gritsenko*, V.M. Tapilin
(*Institute of Semiconductor Physics, Novosibirsk, Russia)
In “Defects in High-k Gate Dielectric Stacks: Nano-Electronic Semiconductor Devices”, NATO Science Series II: Mathematics, Physics and Chemistry, Ed. E. Gusev, Springer, 2006, pp. 423-434.
Band structures, density of states and effective masses of electrons and holes of cubic, tetragonal and monoclinic phases of ZrO2 and HfO2 have been calculated. Oxygen vacancy has been modeled by removing off one oxygen atom from 12-atom monoclinic cell. Incorporation of oxygen vacancy leads to formation of new filled subband formed mostly by d-electrons of the metals. Enormously high leakage current, observed in ZrO2 and HfO2 is explained by multi-phonon trap ionization model.
TIME SAVING TECHNIQUES FOR ELECTRONIC STRUCTURE CALCULATIONS OF INFINITE AND SEMI-INFINITE CRYSTALS, INTERFACES, AND SLABS OF ARBITRARY THICKNESS
V.M. Tapilin
Comp. Mater. Sci., 36(1-2) (2006) pp. 106-111. Hard confined functions (HCF) are proposed as a basis set for electronic structure calculations. The basis functions have enough number of continuous derivatives to perform space integrations numerically with desired accuracy. Replacing unconfined basis functions in ADF-AND package by HCF with cut-off radiuses of the order of the nearest neighbor distance leads to the reduction of the time of computations without loosing the accuracy. For the crystals with surfaces, special techniques based on representation of the wave function as a linear combination of a finite number of HCF and Bloch waves, were elaborated. Exact finite sets of equations for coefficients of HCF and Bloch waves have been developed. The order of the sets depends only on the thickness of a perturbed region, but not on the size of the whole system. For integration of the density of states over perpendicular to the surface wave vector component and energy the residue theorem and a shift of the energy path into the complex plane are used.
THE VARIATIONS OF g-TENSOR PRINCIPAL VALUES IN REDUCED [2Fe-2S] CLUSTER OF IRON-SULFUR PROTEINS
A.A. Shubin, S.A. Dikanov*
(*Institute of Chemical Kinetics and Combustion, Novosibirsk, Russia)
Appl. Magn. Reson., 30(3-4) (2006) pp. 399-416.
This article discusses the present status of the theoretical and experimental studies of the electronic structure of the reduced [2Fe-2S] cluster with special emphasis on the g-tensor variations in the Rieske-type proteins. The necessity of this analysis is dictated by the fact that the changes in the EPR lineshape of the reduced cluster are broadly exploited as the basis for different mechanistic conclusions in the structure- function studies of the bc1/b6f families.
ANALYSIS OF THE STRUCTURAL SPECIFICITY OF ZrO2 NANOPARTICLES IN PILLARED CLAYS BY MODELING OF THE CONDENSATION PROCESS IN ZrOCl2.8H2O SOLUTIONS
N.V. Mezentseva, V.A. Sadykov, V.I. Avdeev, V.L. Kuznetsov
Mater. Res. Soc. Symp. Proc., 894 (2006) LL06-05.1-05.6.
A combination of quantum-chemical approaches including DFT, semiempirical PM3 and molecular mechanics (force field ММ+) methods has been applied for analysis of the structure of polynuclear hydroxocomplexes of Zr in diluted solutions of its oxochloride as precursors of zirconia nanoparticles in zirconia-pillared clays. Relative stability of complexes differing by their size and shape has been estimated.
SURFACE CHARACTERIZATION OF NANOSTRUCTURED ZIRCONIA CATALYSTS BY ESR SPECTROSCOPY USING O2- RADICAL ANIONS AS SPIN PROBES
N.V Mezentseva, A.F Bedilo, A.M Volodin, V.A. Sadykov
Mater. Res. Soc. Symp. Proc., 900E (2006) O06-11.1-11.6.
O2- radical anions generated by adsorption of hydrogen peroxide or NO + O2 mixture were used as spin probes for EPR characterization of nanostructured zirconia catalysts, including pillared clays. Similarities and significant discrepancies observed in the formation of oxygen radical anions over catalysts with different composition and surface structure by the two methods are discussed..
KOOPMANS' THEOREM IN THE ROHF METHOD: CANONICAL FORM FOR THE HARTREE-FOCK HAMILTONIAN
B.N. Plakhutin, E.V. Gorelik, N.N. Breslavskaya*
(*Kurnakov Institute of General and Inorganic Chemistry, Moscow, Russia)
J. Chem. Phys., 125(21)(2006) pp. 204110 (10 pages)
Since the classic work of Roothaan [Rev. Mod. Phys. 32, 179 (1960)], the one-electron energies of a ROHF method are known as ambiguous quantities having no physical meaning. Together with this, it is often assumed in present-day computational studies that Koopmans' theorem is valid in a ROHF method. In this work the specific dependence of orbital energies on the choice of the basic equations in a ROHF method which are the Euler equations and different forms of the generalized Hartree-Fock equation are analyzed. The authors first prove that the one-electron open-shell energies εm derived by the Euler equations can be related to the respective ionization potentials Im via the modified Koopmans' formula Im=− εm/fm where fm is an occupation number. As compared to this, neither the closed-shell orbital energies nor the virtual ones derived by the Euler equations can be related to the respective ionization potentials and electron affinities via Koopmans' theorem. Based on this analysis, the new (canonical) form for the Hamiltonian of the Hartree-Fock equation is derived, the eigenvalues of which obey Koopmans' theorem for the whole energy spectrum. A discussion of new orbital energies is presented on the examples of a free N atom and an endohedral N@C60 (Ih). The vertical ionization potentials and electron affinities estimated via Koopmans' theorem are compared with the respective observed data and, for completeness, with the respective estimates derived via a ΔSCF method. The agreement between observed data and their estimates via Koopmans' theorem is qualitative and, in general, appears to possess the same accuracy level as in the closed-shell SC.
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