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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B., Kuzubov A. A.
Заглавие : Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Место публикации : Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P.1546-1551. - ISSN 0370-1972, DOI 10.1002/pssb.200844155
Примечания : Cited References: 31
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A.S., Sorokin P.B., Kuzubov A. A.
Заглавие : Ab-initio study of hydrogen chemical adsorption on the platinum surface/carbon nanotube join system
Место публикации : Physica status solidi B - Basic Solid State Physics. - 2008. - Vol. 245, № 8. - С. 1546-1551
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ivanova O. S., Edel'man I. S., Sventitsky E. S., Serdyuk A. A., Toropova E. S.
Заглавие : Adsorption and Catalytic Properties of Nanoparticles Fe3O4-Ag in Relation to Various Types of Organic Dyes
Коллективы : "Mechanisms of catalytic reactions", International conference, "Механизмы каталитических реакций", международная конференция, Институт катализа им. Г.К. Борескова Сибирского отделения РАН, Институт органической химии им. Н.Д. Зелинского РАН, Московский государственный университет им. М.В. Ломоносова, Сибирское отделение РАН, Центр компетенций НТИ "Водород как основа низкоуглеродной экономики"
Место публикации : XII lnternational conference "Mechanisms of catalvtic reactions": abstracts. - Novosibirsk, 2024. - Ст.PP-09. - P.174-175. - ISBN 978-5-906376-56-5
Примечания : Библиогр.: 2. - РНФ и Красноярский краевой фонд науки, проект 23-22-10025
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanova O. S., Edelman I. S., Sokolov A. Е., Svetlitsky E. S., Zharkov S. M., Sukhachev A. L., Lin Ch. R., Chen Yu. Zh.
Заглавие : Adsorption of organic dyes by Fe3O4@C, Fe3O4@C@C, and Fe3O4@SiO2 magnetic nanoparticles
Место публикации : Bull. Russ. Acad. Sci. Phys. - 2023. - Vol. 87, Is. 3. - P.338-342. - ISSN 10628738 (ISSN), DOI 10.3103/S1062873822701192. - ISSN 19349432 (eISSN)
Примечания : Cited References: 17. - This research was funded partly by the Ministry of Science and Higher Education of the Russian Federation, project FWES-2021-0035. Ch. R. Lin and Yu. Zh. Chen thank the National Science and Technology Council of Taiwan for the financial support, MOST no. 110-2112-M-153-005- and no. 108-2923-M-153-001-MY3
Аннотация: Fe3O4@C, Fe3O4@C@C, and Fe3O4@SiO2 core–shell nanoparticles are synthesized via thermal decomposition and coprecipitation. Samples are characterized via X-ray spectroscopy, transmission electron microscopy, and magnetometry. It is shown that the magnetic core of all nanoparticles is nanocrystalline and has crystal parameters corresponding to only one phase of Fe3O4, covered with a uniform shell of amorphous carbon or silicon oxide around 8 nm thick. Special attention is given to adsorption properties of the nanoparticles with respect to four dyes: Methylene blue, Congo Red, Eosin Y, and Rhodamine C. The high selectivity of Fe3O4@C nanoparticles to various dyes is revealed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanova O. S., Lin, Chun-Rong, Edelman I. S., Svetlitsky E. S., Sokolov A. Е., Zharkov S. M., Sukhachev A. L., Vorobyev S. A., Petrov D. A., Lin, En-Szu
Заглавие : Adsorption properties and catalytic activity of Fe3O4-Ag nanostructures
Колич.характеристики :12 с
Место публикации : Appl. Surf. Sci. - 2024. - Vol. 665. - Ст.160236. - ISSN 01694332 (ISSN), DOI 10.1016/j.apsusc.2024.160236. - ISSN 18735584 (eISSN)
Примечания : Cited References: 48. - The work is supported by the Russian Science Foundation (project no. 23-22-10025, https://rscf.ru/project/ 23-22-10025/) and by the Krasnoyarsk Regional Fund of Science and Technology Support. The electron microscopy and EDS investigations were conducted in the SFU Joint Scientific Center. Magnetic investigations were carried out in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS"
Аннотация: The morphology and magnetic properties as well as adsorption capacity and catalytic activity of Fe3O4-Ag nanoparticles synthesized by the solvothermal method were studied in dependence on the duration of the thermolysis process (3, 6, and 8 h). X-ray diffraction, transmission electron microscopy, and energy-dispersive spectroscopy measurements showed that the morphology of nanoparticles changed strongly as the duration of thermolysis increased. At 6 and 8 h duration, Fe3O4 nanocrystals grow and assemble into porous spherical globules with an Ag core (samples 2 and 3). These samples demonstrate high magnetization value and very low coercivity. The adsorption capacity of nanoparticles was studied with respect to two organic dyes: cationic methylene blue (MB) and anionic Congo red (CR). The particles showed preferential adsorption of the cationic dye. High catalytic activity towards four dyes: MB, methyl orange (MO), CR, and Rhodamine C (RhC) at the presence of NaBH4 is the remarkable property of these samples. The rate constant of the catalytic reaction was 1.4 min−1. Simultaneous exposure of CR and MO dyes to nanoparticles and NaBH4 caused their irreversible 100 % degradation while in the case of MB and RhC, a transition to their leuco form occurred.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lin C. -R., Ivanova O. S., Petrov D. A., Sokolov A. Е., Chen Y. -Z., Gerasimova M. A., Zharkov S. M., Tseng Y. -T., Shestakov N. P., Edelman I. S.
Заглавие : Amino-functionalized Fe3O4@SiO2 core-shell magnetic nanoparticles for dye adsorption
Место публикации : Nanomaterials. - 2021. - Vol. 11, Is. 9. - Ст.2371. - ISSN 20794991 (ISSN), DOI 10.3390/nano11092371
Примечания : Cited References: 35. - The authors are thankful for the financial support the Russian Foundation for Basic Research, Grant № 19-52-52002, Ministry of Science and Technology of Taiwan, Grants MOST № 108-2923-M-153-001-MY3 and № 109-2112-M-153-003-, the Russian Foundation for Basic Research with Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science, the research project number 19-42-240005: “Features of the electronic structure, magnetic properties and optical excitations in nanocrystals of the multifunctional magnetic chalcogenides Fe3S4 and FeSe”. We thank also the SFU Joint Scientific Center supported by the State assignment (#FSRZ-2020-0011) of the Ministry of Science and Higher Education of the Russian Federation, where the Transmission Electron Microscopy studies were carried out
Аннотация: Fe3O4@SiO2 core-shell nanoparticles (NPs) were synthesized with the co-precipitation method and functionalized with NH2 amino-groups. The nanoparticles were characterized by X-ray, FT-IR spectroscopy, transmission electron microscopy, selected area electron diffraction, and vibrating sample magnetometry. The magnetic core of all the nanoparticles was shown to be nanocrystalline with the crystal parameters corresponding only to the Fe3O4 phase covered with a homogeneous amorphous silica (SiO2) shell of about 6 nm in thickness. The FT-IR spectra confirmed the appearance of chemical bonds at amino functionalization. The magnetic measurements revealed unusually high saturation magnetization of the initial Fe3O4 nanoparticles, which was presumably associated with the deviations in the Fe ion distribution between the tetrahedral and octahedral positions in the nanocrystals as compared to the bulk stoichiometric magnetite. The fluorescent spectrum of eosin Y-doped NPs dispersed in water solution was obtained and a red shift and line broadening (in comparison with the dye molecules being free in water) were revealed and explained. Most attention was paid to the adsorption properties of the nanoparticles with respect to three dyes: methylene blue, Congo red, and eosin Y. The kinetic data showed that the adsorption processes were associated with the pseudo-second order mechanism for all three dyes. The equilibrium data were more compatible with the Langmuir isotherm and the maximum adsorption capacity was reached for Congo red.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Serzhantova M. V., Kuzubov A. A.
Заглавие : Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles
Коллективы :
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 107, Is. 1. - P126-132. - ISSN 1063-7761, DOI 10.1134/S1063776108070121
Примечания : 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.
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kholtobina A. S., Mikhaleva N. S., Kuklin A. V.
Заглавие : Buckminsterfullerene's movability on the Fe(001) surface
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2016. - Vol. 410. - P.41-46. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2016.03.023
Примечания : Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Ключевые слова (''Своб.индексиров.''): buckminsterfullerene--c60--fe(001)--spintronics--adsorption--relocation--dft
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lin, Chun-Rong, Ivanova O. S., Edelman I. S., Knyazev Yu. V., Zharkov S. M., Petrov D. A., Sokolov A. Е., Svetlitsky E. S., Velikanov D. A., Solovyov, Leonid A., Chen, Ying-Zhen, Tseng, Yaw-Teng
Заглавие : Carbon double coated Fe3O4@C@C nanoparticles: Morphology features, magnetic properties, dye adsorption
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-52-52002]; Ministry of Science and Technology of TaiwanMinistry of Science and Technology, Taiwan [108-2923-M-153-001-MY3, 109-2112-M-153-003]; Joint Scientific Center of the Siberian Federal University [FSRZ-2020-0011]; Ministry of Science and Higher Education of the Russian Federation
Место публикации : Nanomaterials. - 2022. - Vol. 12, Is. 3. - Ст.376. - ISSN 2079-4991(eISSN), DOI 10.3390/nano12030376
Примечания : Cited References: 44. - The work was supported financially by the Russian Foundation for Basic Research, Grant No. 19-52-52002 and Ministry of Science and Technology of Taiwan, Grants MOST No. 108-2923-M-153-001-MY3 and No. 109-2112-M-153-003-. The support was obtained also from the Joint Scientific Center of the Siberian Federal University supported by the State assignment (#FSRZ-2020-0011) of the Ministry of Science and Higher Education of the Russian Federation, where the Transmission Electron Microscopy studies were carried out
Предметные рубрики: SOLID-PHASE EXTRACTION
FE3O4 NANOPARTICLES
PROFILE REFINEMENT
Аннотация: This work is devoted to the study of magnetic Fe3O4 nanoparticles doubly coated with carbon. First, Fe3O4@C nanoparticles were synthesized by thermal decomposition. Then these synthesized nanoparticles, 20–30 nm in size were processed in a solution of glucose at 200 °C during 12 h, which led to an unexpected phenomenon – the nanoparticles self-assembled into large conglomerates of a regular shape of about 300 nm in size. The morphology and features of the magnetic properties of the obtained hybrid nanoparticles were characterized by transmission electron microscopy, differential thermo-gravimetric analysis, vibrating sample magnetometer, magnetic circular dichroism and Mössbauer spectroscopy. It was shown that the magnetic core of Fe3O4@C nanoparticles was nano-crystalline, corresponding to the Fe3O4 phase. The Fe3O4@C@C nanoparticles presumably contain Fe3O4 phase (80%) with admixture of maghemite (20%), the thickness of the carbon shell in the first case was of about 2–4 nm. The formation of very large nanoparticle conglomerates with a linear size up to 300 nm and of the same regular shape is a remarkable peculiarity of the Fe3O4@C@C nanoparticles. Adsorption of organic dyes from water by the studied nanoparticles was also studied. The best candidates for the removal of dyes were Fe3O4@C@C nanoparticles. The kinetic data showed that the adsorption processes were associated with the pseudo-second order mechanism for cationic dye methylene blue (MB) and anionic dye Congo red (CR). The equilibrium data were more consistent with the Langmuir isotherm and were perfectly described by the Langmuir–Freundlich model.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nasluzov V. A., Rivanenkov V. V., Gordienko A. B., Neyman K. M., Birkenheuer U., Rosch N.
Заглавие : Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2001. - Vol. 115, Is. 17. - P8157-8171. - ISSN 0021-9606, DOI 10.1063/1.1407001
Примечания : Cited References: 88
Предметные рубрики: TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Ключевые слова (''Своб.индексиров.''): 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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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ivanova O. S., Edelman I. S., Svetlitsky E. S., Sokolov A. Е., Zharkov S. M., Petrov D. A., Sukhachev A. L., Toropova E. S., Chun-Rong Lin, Ying-Zhen Chen
Заглавие : Core-shell magnetite nanoparticles: morphology, magnetic properties, organic dyes adsorption
Коллективы : "Functional materials", International conference, Крымский федеральный университет имени В.И. Вернадского
Место публикации : Ovchinnikov S. G. International conference "Functional materials": book of abstracts/ ed. V. N. Berzhansky ; org. com. S. G. Ovchinnikov [et al.]. - Simferopol, 2023. - P.114
Примечания : Cited References: 1. - РФН № 23-22-10025
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanova O. S., Edelman I. S., Lin, Chun-Rong, Svetlitsky E. S., Sokolov A. Е., Lukyanenko, Kirill A., Sukhachev A. L., Shestakov N. P., Chen, Ying-Zhen, Spivakov, Aleksandr A.
Заглавие : Core–shell Fe3O4@C nanoparticles for the organic dye adsorption and targeted magneto-mechanical destruction of Ehrlich ascites carcinoma cells
Место публикации : Materials. - 2023. - Vol. 16, Is. 1. - Ст.23. - ISSN 19961944 (eISSN), DOI 10.3390/ma16010023
Примечания : Cited References: 65. - This research was funded partly by the Ministry of Science and Higher Education of the Russian Federation, project FWES-2021-0035. C.-R.L., Y.-Z.C. and A.A.S. thank the National Science and Technology Council of Taiwan for the financial support, Grants NSTC № 108-2923-M-153-001-MY3 and № 110-2112-M-153-005-. Magnetic investigations were carried out in the Center for Collective Use of the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS”
Аннотация: The morphology, structure, and magnetic properties of Fe3O4 and Fe3O4@C nanoparticles, as well their effectiveness for organic dye adsorption and targeted destruction of carcinoma cells, were studied. The nanoparticles exhibited a high magnetic saturation value (79.4 and 63.8 emu/g, correspondingly) to facilitate magnetic separation. It has been shown that surface properties play a key role in the adsorption process. Both types of organic dyes—cationic (Rhodomine C) and anionic (Congo Red and Eosine)—were well adsorbed by the Fe3O4 nanoparticles’ surface, and the adsorption process was described by the polymolecular adsorption model with a maximum adsorption capacity of 58, 22, and 14 mg/g for Congo Red, Eosine, and Rhodomine C, correspondingly. In this case, the kinetic data were described well by the pseudo-first-order model. Carbon-coated particles selectively adsorbed only cationic dyes, and the adsorption process for Methylene Blue was described by the Freundlich model, with a maximum adsorption capacity of 14 mg/g. For the case of Rhodomine C, the adsorption isotherm has a polymolecular character with a maximum adsorption capacity of 34 mg/g. To realize the targeted destruction of the carcinoma cells, the Fe3O4@C nanoparticles were functionalized with aptamers, and an experiment on the Ehrlich ascetic carcinoma cells’ destruction was carried out successively using a low-frequency alternating magnetic field. The number of cells destroyed as a result of their interaction with Fe3O4@C nanoparticles in an alternating magnetic field was 27%, compared with the number of naturally dead control cells of 6%.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ehrling S., Senkovska I., Bon V., Evans J. D., Petkov P., Krupskaya Y., Kataev V., Wulf T., Krylov A. S., Vtyurin A. N., Krylova S. N., Adichtchev S., Slyusareva E., Weiss M. S., Buchner B., Heine T., Kaskel S.
Заглавие : Crystal size: Versus paddle wheel deformability: Selective gated adsorption transitions of the switchable metal-organic frameworks DUT-8(Co) and DUT-8(Ni)
Место публикации : J. Mater. Chem. A. - 2019. - Vol. 7, Is. 37. - P.21459-21475. - ISSN 20507488 (ISSN), DOI 10.1039/c9ta06781g
Примечания : Cited References: 106. - The authors thank DFG (FOR 2433) for financial support. We thank HZB for the allocation of synchrotron radiation beam-time and financial support. PP, TW and TH used high performance facilities of ZIH Dresden. TW thanks the European Social Funds for Germany for a PhD fellowship.
Аннотация: Switchable pillared layer metal–organic frameworks M2(2,6-ndc)2(dabco) (DUT-8(M), M = Ni, Co, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]octane, DUT – Dresden University of Technology) were synthesised in two different crystallite size regimes to produce particles up to 300 μm and smaller particles around 0.1 μm, respectively. The textural properties and adsorption-induced switchability of the materials, obtained from both syntheses, were studied by physisorption of N2 at 77 K, CO2 at 195 K and n-butane at 273 K, revealing pronounced differences in adsorption behavior for Ni and Co analogues. While the smaller nano-sized particles (50–200 nm) are rigid and show no gating transitions confirming the importance of crystallite size, the large particles show pronounced switchability with characteristic differences for the two metals resulting in distinct recognition effects for various gases and vapours. Adsorption of various vapours demonstrates consistently a higher energetic barrier for the “gate opening” of DUT-8(Co) in contrast to DUT-8(Ni), as the “gate opening” pressure for Co based material is shifted to a higher value for adsorption of dichloromethane at 298 K. Evaluation of crystallographic data, obtained from single crystal and powder X-ray diffraction analysis, showed distinct geometric differences in the paddle wheel units of the respective MOFs. These differences are further disclosed by solid-state UV-vis, FT-IR and Raman spectroscopy. Magnetic properties of DUT-8(Co) and DUT-8(Ni) were investigated, indicating a high-spin state for both materials at room temperature. Density functional theory (DFT) simulations confirmed distinct energetic differences for Ni and Co analogues with a higher energetic penalty for the structural “gate opening” transformation for DUT-8(Co) compared to DUT-8(Ni) explaining the different flexibility behaviour of these isomorphous MOFs.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 48, Is. 2. - P402-407. - ISSN 1063-7834, DOI 10.1134/S1063783406020351
Примечания : Cited References: 22
Предметные 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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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kremneva A. M., Fedorov A. V., Bulavchenko O. A., Knyazev Yu. V., Saraev A. A., Yakovlev V. A., Kaichev V. V.
Заглавие : Effect of calcination temperature on activity of Fe2O3-Al2O3 nanocomposite catalysts in CO oxidation
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [17-73-20157]; National center of investigation of catalysts" at Boreskov Institute of Catalysis
Место публикации : Catal. Lett. - 2020. - Vol. 150. - P.3377-3385. - ISSN 1011-372X, DOI 10.1007/s10562-020-03250-8. - ISSN 1572-879X(eISSN)
Примечания : Cited References: 31. - This work was supported by the Russian Science Foundation (Grant No. 17-73-20157). The experiments were performed using facilities of the shared research center "National center of investigation of catalysts" at Boreskov Institute of Catalysis. The authors thank A.Yu. Gladky for the TPR measurements and Z.S. Vinokurov for the XRD measurements.
Предметные рубрики: MOSSBAUER
SPECTROSCOPY
CHEMISTRY
IRON
XPS
ADSORPTION
OXYGEN
FE
Аннотация: Nanocomposite Fe–Al oxide catalysts were prepared by the melting of iron and aluminum nitrates with the subsequent calcination in air at different temperatures. It was found that the catalysts calcined at 450 °C are more active in the oxidation of CO than the catalysts calcined at 700 °C. X-ray diffraction and X-ray photoelectron spectroscopy showed that all the catalysts consist of hematite, α-Fe2O3 nanoparticles, and Al2O3 in an amorphous state. Iron oxide is the active component, which provides the oxidation of CO, while alumina is a texture promoter. The increase in the calcination temperature leads to a minor increase in the average size of hematite nanoparticles and an insignificant decrease in the specific surface area. Kinetic measurements showed that the oxidation of CO over the Fe–Al catalysts calcined at 450 and 700 °C proceeds with the activation energy of 61–69 and 91 kJ/mol, respectively. This means that the low-temperature and high-temperature catalysts contain different active species. Temperature-programmed reduction with CO indicated that the decrease in the calcination temperature improves the reducibility of the Fe-Al nanocomposites. According to 57Fe Mössbauer spectroscopy, the low-temperature catalysts contain hydrated iron oxides (acagenite and ferrihydrite) and a significant amount of highly defective hematite, which is absent in the high-temperature catalyst. These species can provide the enhanced activity of the low-temperature catalysts in the oxidation of CO.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : FILONOV A. N.
Заглавие : FINITE SUBSTRATE COMPRESSIBILITY EFFECT AT MONATOMIC FILM ADSORPTION
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1983. - Vol. 25, Is. 8. - P2524-2526. - ISSN 0367-3294
Примечания : Cited References: 9
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ivanova O. S., Edelman I. S., Sokolov A. Е., Svetlitsky E. S., Chun-Rong Lin, Ying-Zhen Chen
Заглавие : Magnetic nanoparticles Fe3O4, Fe3O4@sIo2, Fe3O4@C, and Fe3O4@C@C for the organic dyes adsorption
Коллективы : Российская академия наук, Физико-технический институт им. Е.К. Завойского ФИЦ Казанского научного центра РАН, Казанский (Приволжский) федеральный университет, Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : VIII Euro-Asian symposium "Trends in magnetism" (EASTMAG-2022): Book of abstracts/ program com. S. G. Ovchinnikov [et al.]. - 2022. - Vol. 2, Sect. M: Magnetism in biology and medicine. - Ст.M.O4. - P.424-436. - ISBN 978-5-94469-051-7
Примечания : Cited References: 1. - Support by Ministry of Science and Technology of Taiwan, Grants MOST № 108-2923-M-153-001-MY3 and № 109-2112-M-153-003- is acknowledged
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Morozov E. V., Buznik V. M., Bespalov A. S., Grashchenkov D. V.
Заглавие : Magnetic Resonance Imaging of Water Absorption by Highly Porous Ceramic Materials
Место публикации : Dokl. Chem. - 2019. - Vol. 484, Is. 2. - P.44-47. - ISSN 00125008 (ISSN), DOI 10.1134/S0012500819020058
Примечания : Cited References: 9. - The studies were performed using equipment of KRTsKP FITs "KNTs SO RAN" in the framework of the program of basic research of the Russian Academy of Sciences (project no. V.44.1.7.) regarding the development of the MRI methodology for studying composite and porous materials, and also supported by the Russian Foundation for Basic Research (project no. 16-29-05334ofi_m "Scientific foundations for creating thin-film coatings with controlled wettability") regarding the development of water-repellent porous materials.
Ключевые слова (''Своб.индексиров.''): magnetic resonance imaging--porosity--ceramic materials--hydrophobic coatings--adsorption--capillary phenomena
Аннотация: A nontrivial character of water absorption in highly porous ceramic materials has been demonstrated for the first time by magnetic resonance imaging: a phenomenon of hygroscopic memory has been detected consisting in the concentration of adsorbed water in certain areas inside the sample, repeated during subsequent wetting with water. It has been shown that hydrophobization of the material by applying fluoro paraffin coatings to oxide fibers using the method of dissolution of fluoropolymers in supercritical CO2 has a significant impact on the transport of water into products and can be considered an efficient means of protecting porous materials from moisture. The results demonstrate the capabilities of the MRI method in studying the water absorption and identifying water migration pathways in highly porous materials.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Karacharov A. A., Likhatski M. N., Borisov R. V., Tomashevich E. V., Vorobyev S. A., Zharkov S. M.
Заглавие : Modification of synthetic valleriite surface with gold nanoparticles: The roles of specific adsorption and zeta potential
Колич.характеристики :12 с
Место публикации : Colloid J. - 2024. - Vol. 86, Is. 1. - P.40-51. - ISSN 1061933X (ISSN), DOI 10.1134/S1061933X23601075. - ISSN 16083067 (eISSN)
Примечания : Cited References: 69. - This work was supported by the Russian Science Foundation project no. 22-13-00321
Аннотация: Layered two-dimensional materials, whose properties dramatically differ from their bulk precursors, are of great theoretical and applied importance. Recently, a layered 2D material, an analog of a natural mineral, valleriite, in which quasi-monoatomic Cu−Fe−S sheets alternate with brucite-like ones, has been prepared using a simple hydrothermal synthesis procedure. The features of the electronic structure of these materials make it possible to propose them as new materials for a wide field of applications such as (electro)photocatalysis, high-capacity batteries, etc. In this work, nanocomposite materials have been prepared via immobilization of gold nanoparticles (AuNPs) from citrate hydrosols on the surface of the synthesized valleriites having different compositions of hydroxide layers, which control the surface charge density. According to X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), energy-dispersive X-ray microanalysis (EDX), and selected area electron diffraction (SAED) data, AuNPs are immobilized on valleriite nanoflakes, which have lateral sizes of 150–200 nm and thicknesses of several tens of nanometers, as isolated metal nanoparticles with an average diameter of 11 nm. A small amount of aggregates indicates a high affinity of AuNPs for the valleriite surface. The amounts of immobilized gold are the same on all studied valleriites (~0.2%). This finding may be related to the simultaneous sorption of free citrate ions from the AuNP hydrosols, with these ions, according to zeta potential measurements, charging the surfaces of all studied valleriite samples to nearly the same negative value of –40 mV. According to the XPS data, the AuNPs immobilization markedly decreases the magnesium and oxygen contents on the surfaces of the synthesized valleriites due to the partial degradation/dissolution of the brucite layer. In addition, the amount of Fe3+ ions bound to OH groups decreases with a simultaneous increase in the fraction of Fe3+–O species. The TEM data have confirmed the preservation of the layered structure of valleriites after the immobilization of AuNPs.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kirik S. D., Parfenov V. A., Zharkov S. M.
Заглавие : Monitoring MCM-41 synthesis by X-ray mesostructure analysis
Место публикации : Micropor. Mesopor. Mater.: Elsevier Science, 2014. - Vol. 195. - P.21-30. - ISSN 1387-1811, DOI 10.1016/j.micromeso.2014.04.012. - ISSN 1873-3093
Примечания : Cited References: 70. - The investigation was made with financial support of the Program of Presidium RAS (Project 24.37), RF State contracts No 02.740.11.0629, RFBR Grants: 11-03-00610a and 11-03-12161-ofi, RSF 14-13-000025.
Предметные рубрики: ORDERED MESOPOROUS MATERIALS
ORDERED MESOPOROUS MATERIALS
IN-SITU
POWDER DIFFRACTION
SILICA/SURFACTANT COMPOSITES
ELECTRON-MICROSCOPY
MOLECULAR-SIEVES
STABLE MCM-41
SILICA
ADSORPTION
Ключевые слова (''Своб.индексиров.''): hydrothermal stability--mcm-41--mesostructure--tem--x-ray diffraction
Аннотация: The electron density maps calculated from X-ray diffraction patterns of the mesoporous silica material MCM-41 present averaged mesostructure images which in contrast to transmission electron microscopy (TEM) images are exceptionally repeating and represent the whole sample. It was shown that the averaged mesostructure parameters such as a unit cell parameter, a pore diameter, a wall width, a pore shape estimated from the X-ray powder diffraction data in combination with the continuous electron density function approach allow monitoring continuous set of the silica framework states at different stages of the material synthesis. The mentioned technique supplemented by N 2-adsorption measurements and transmission electron microscopy was applied for consideration of the MCM-41 hydrothermal stability. Attention has been given to the variations of the synthesis conditions affecting the hydrothermal stability, in particular the maintaining the basicity of the synthesis solution as well the substitution of the synthesis solution with water or a salt solution at hydrothermal treatment. The averaged pore shape was observed to be changed from cylindrical to hexagonal-prismatic form. The observed wall thickness was in the range from 0.75 to 1.25 nm. The competition of silica polycondensation and surface hydrolysis was shown to be responsible for the variety of framework geometry and hydrothermal stability. It has been established that the pore diameter increases generally due to the osmotic pressure of water. If the pores acquire the average prismatic hexagonal shape, the sample has low hydrothermal stability. Under the conditions favorable for the polycondensation the pores have averaged cylindrical shape and material demonstrates higher hydrothermal stability. Cooperative mechanism of mesostructure destruction under hydrothermal conditions was observed using TEM data and was discussed in connection with irregular polycondensation. © 2014 Elsevier Inc. All rights reserved.
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