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FILONOV, A. N.
FINITE SUBSTRATE COMPRESSIBILITY EFFECT AT MONATOMIC FILM ADSORPTION / A. N. FILONOV // Fiz. Tverd. Tela. - 1983. - Vol. 25, Is. 8. - P. 2524-2526. - Cited References: 9 . - ISSN 0367-3294

РУБ Physics, Condensed Matter

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Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) / V. A. Nasluzov [et al.] // J. Chem. Phys. - 2001. - Vol. 115, Is. 17. - P. 8157-8171, DOI 10.1063/1.1407001. - Cited References: 88 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
TRANSITION-METAL ATOMS
   AB-INITIO
   OXIDE SURFACES
   ELECTRONIC-PROPERTIES
   ENERGY CALCULATIONS
   MOLECULAR-DYNAMICS
   MOTT-LITTLETON
   MADELUNG FIELD
   IONIC-CRYSTAL
   MGO
Кл.слова (ненормированные):
Atoms -- Binding energy -- Computer simulation -- Electron energy levels -- Electronic structure -- Magnesia -- Oxygen -- Palladium -- Polarization -- Probability density function -- Quantum theory -- Relaxation processes -- Charged defects -- Cluster embedding -- Elastic polarizable environment -- Electron affinity -- Oxygen vacancies -- Adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Tech Univ Munich, Inst Phys & Theoret Chem, D-85747 Garching, Germany
Kemerovo State Univ, Dept Phys, Kemerovo 650043, Russia
ИХХТ СО РАН
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Institut fur Physikalische und Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rosch, N.
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Fedorov, A. S.
Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes / A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2006. - Vol. 48, Is. 2. - P. 402-407, DOI 10.1134/S1063783406020351. - Cited References: 22 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ADSORPTION
   H-2
   TRANSITIONS
   TUBES
Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович
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Fedorov, A. S.
New principle of hydrogen adsorption inside nanotubes / A. S. Fedorov, A. A. Kuzubov // Phys. Status Solidi B. - 2007. - Vol. 244: 21st International Winterschool on Electronic Properties of Novel Materials (MAR 10-17, 2007, Kirchberg, AUSTRIA), Is. 11. - P/. 4327-4330, DOI 10.1002/pssb.200776181. - Cited References: 4 . - ISSN 0370-1972

РУБ Physics, Condensed Matter

Аннотация: A new principle of hydrogen (or other gases) adsorption inside single-wall nanotubes is proposed. This principle is based on the mixing of hydrogen with a small quantity of special additive molecules. The diameter of these molecules is chosen to be 2.5-4 angstrom smaller than the nanotube diameter, so these molecules can move along the tube axis. Due to interaction of the molecules and the nanotube walls this molecular movement has potential barriers which should be similar to 0.5-1 eV for the best effect. At those values the mobility of these molecules would be very low at ambient conditions. At high pressures and temperatures (600-900 K) the additive molecules have high mobility, so they can penetrate through open ends into nanotubes quite easily together with molecular hydrogen. These molecules divide the whole volume of the nanotube in separate parts in which the hydrogen molecular gas is locked under high pressure. The main part of the hydrogen is physically adsorbed on the inner walls of the nanotube. After decreasing the temperature the mobility of additive molecules is strongly decreased and hydrogen becomes accumulated inside all parts of the nanotube. As an example, hydrogen adsorption inside boron nitride nanotubes (8,8) is investigated. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
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Fedorov, A. S.
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system / A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P. 1546-1551, DOI 10.1002/pssb.200844155. - Cited References: 31 . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ENERGY
   THERMODYNAMICS
   GRAPHITE
   DENSITY
   POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
[Fedorov, Alexander S.
Sorokin, Pavel B.
Kuzubov, Alexander A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Fedorov, Alexander S.] Moscow Railroad Transport Engn Inst, Krasnoyarsk 660028, Russia
[Sorokin, Pavel B.
Kuzubov, Alexander A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Railroad Transport Institute, 660028 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodniy av, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Fedorov, A. S.
Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles / A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
TRANSITION
METALS
Кл.слова (ненормированные):
Adsorption -- Gas adsorption -- Hydrogen -- Light metals -- Magnesium -- Nonmetals -- Hydrogen adsorption -- Magnesium hydrides -- Magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
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Ab-initio study of hydrogen chemical adsorption on the platinum surface/carbon nanotube join system [Text] / A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Physica status solidi B - Basic Solid State Physics. - 2008. - Vol. 245, № 8. - P1546-1551

Доп.точки доступа:
Fedorov, A.S.; Sorokin, P.B.; Kuzubov, A. A.
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    Simultaneous ion exchange recovery of platinum and rhodium from chloride solutions / O. N. Kononova [et al.] // Hydrometallurgy. - 2011. - Vol. 105, Is. 3-4. - P. 341-349, DOI 10.1016/j.hydromet.2010.11.009. - Cited Reference Count: 46 . - JAN. - ISSN 0304-386X
Рубрики:
GROUP-METALS PGM
   SEPARATION
   CATALYST
   ANION
   ADSORPTION
   EXTRACTION
   CHEMISTRY
   RESIN
Кл.слова (ненормированные):
platinum -- rhodium -- sorption -- anion exchangers -- chloride solutions -- anion exchangers -- chloride solutions -- platinum -- rhodium -- sorption -- ammonium thiocyanate -- anion exchangers -- basic parameters -- chemical structure -- chloride solutions -- diffusion coefficients -- distribution coefficient -- exchange capacities -- kinetic properties -- noble metals -- purolite -- rhodium chloride -- separation factors -- sorption ability -- work focus -- ammonium compounds -- chlorine compounds -- desorption -- hydrochloric acid -- ion exchange -- ion exchange resins -- ions -- platinum -- platinum compounds -- potassium hydroxide -- precious metals -- recovery -- rhodium -- sulfuric acid -- thioureas -- urea -- rhodium compounds
Аннотация: This work focuses on the sorption recovery of platinum (II, IV) and rhodium (III) simultaneously present in chloride solutions, freshly prepared and stored over 3 months, on commercial anion exchangers with different physical and chemical structure. The sorption was carried out from solutions with 0.001-4.0 mol/L HCl. The initial platinum and rhodium concentrations in contacting solutions were 0.25-2.5 mmol/L Sorption and kinetic properties of the chosen anion exchangers were investigated and the basic parameters of exchange capacity, recovery, distribution coefficients, separation factors, process rate, diffusion coefficients and half-exchange times were calculated. It is shown that anion exchangers investigated possess high sorption ability to platinum and rhodium chloride complexes, which does not deteriorate in case of stored solutions. Desorption of platinum and rhodium from the resins investigated was carried out with hydrochloric acid (2 mol/L), thiourea (1 mol/L) in sulfuric acid (2 mol/L) or in potassium hydroxide (2 mol/L) as well as by ammonium thiocyanate (2 mol/L). It was shown that complete separation of platinum and rhodium can be carried out with 2 mol/L HCl on anion exchanger Purolite S 985, whereas 2 mol/L NH(4)SCN as an elution agent leads to complete separation of noble metals on anion exchangers Purolite S 985, Purolite A 500 and AM-2B. (C) 2010 Elsevier B.V. All rights reserved.

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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk 660041, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Dept, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Kononova, O.N.; Melnikov, A.M.; Borisova, T.V.; Krylov, A. S.; Крылов, Александр Сергеевич
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Template synthesis of CMK-3 nanostructured carbon material and study of its properties / I. V. Ponomarenko [et al.] // Glass Phys. Chem. - 2014. - Vol. 40, Is. 1. - P. 79-87, DOI 10.1134/S1087659614010180 . - ISSN 1087-6596
Кл.слова (ненормированные):
adsorption of N2 -- CMK-3 mesostructured carbon -- mesoporous mesostructured silicates -- SBA-15 -- template synthesis -- transmission electron microscopy -- X-ray diffraction
Аннотация: Mesostructured carbon has been obtained by template synthesis. SBA-15 mesostructured silicate has been used as a template. The effect of the properties of a template on the ordering of a replica has been studied. It has been shown with the use of X-ray diffraction, gas adsorption, and electron microscopy that there are evident correlations of the conditions of synthesis of a template with the ordering of a carbon replica, which can be guided by the synthesis of materials. The ordering of a replica significantly depends on the mesopore volume of the initial template and thickness of the pore wall. One should use templates with the highest possible mesopore volume and minimal wall thickness to obtain highly ordered replicas. These templates can be prepared during the treatment of synthesized materials at temperatures close to 100 C. It has been determined that, when there is SBA-15, the presence of micropores is a necessary condition for the preparation of carbon replicas that retain the structure of the template. © 2014 Pleiades Publishing, Ltd.

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Держатели документа:
Institute of Chemistry and Chemical Engineering, Russian Academy of Sciences, Siberian Branch, Akademgorodok 50/24, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, pr. Svobodnyi 79, Krasnoyarsk 660049, Russian Federation

Доп.точки доступа:
Ponomarenko, I. V.; Parfenov, V. A.; Zaitseva, Y. N.; Zharkov, S. M.; Жарков, Сергей Михайлович; Kirik, S. D.
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10.

Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg2Ni / A. A. Kuzubov [et al.] // Phys. Solid State. - 2014. - Vol. 56, Is. 10. - P. 2035-2042, DOI 10.1134/S1063783414100187. - Cited References: 30 . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
STORAGE MATERIAL Mg2NiH4
   INITIO MOLECULAR-DYNAMICS
   AUGMENTED-WAVE METHOD
   MINIMUM ENERGY PATHS
   ELASTIC BAND METHOD
   TEMPERATURE STRUCTURE
   SADDLE-POINTS
   ALLOYS
   TRANSITION
   MAGNESIUM
Аннотация: The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H-2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed.

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Публикация на русском языке Теоретическое изучение сорбции и диффузии водорода на поверхности и в объеме интерметаллида Mg2Ni [Текст] / А. А. Кузубов [и др.] // Физ. тверд. тела. - 2014. - T. 56 Вып. 10. - С. 1970-1977

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Kuklin, A. V.; Куклин, Артем Валентинович; Kovaleva, E. A.; Kholtobina, A. S.
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