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Article
Stabilization of Palladium Atoms in Nitrogen-Doped Porphyrin-Like Fragments of Carbon Nanofibers
The paper considers the system of nitrogen-doped carbon nanofibers (N-CNFs) with palladium atoms deposited on their surfaces. The concentration of deposited palladium varied in the interval of 0.05-0.6 wt.%. T...
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Article
QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface
The publication considers the modifying effect of refractory zirconium carbide in determining elements by hydride generation atomic absorption spectrometry. It is shown that the nature of binding of atoms of t...
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Article
Development and properties of iron-containing chemical modifier based on activated carbon for electrothermal atomic absorption determination of volatile elements
The energies of chemisorption of As, Se, Pb, and Cd atoms by the metal surface of iron are calculated by the quantum chemistry method. The possibility of analytical application of an iron-containing chemical m...
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Article
Erratum to: Distortion of the tetrahedral coordination of Fe(III) ions stabilized in ZSM-5 zeolite framework
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Article
The nature of appearance of EPR spectra upon trinitrobenzene adsorption onto dehydrated alumina
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Article
Efficiency of a cobalt-containing matrix modifier based on activated carbon for the electrothermal atomic absorption determination of the highly volatile elements
The energies of the chemisorption of As, Se, Pb, and Cd atoms by palladium and cobalt metal surfaces were calculated by a quantum chemistry method. The analytical applicability of a cobalt-containing chemical ...
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Chapter
Molecular Models of the Stabilization of Bivalent Metal Cations in Zeolite Catalysts
A review of quantum chemical modeling of bivalent metal ion stabilization in zeolites is presented. Location of single metal ions in zeolite cationic positions and formation of polynuclear metal-oxo clusters a...
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Article
Adsorption energy of the As atom on the Pd(111) surface according to the density functional theory data
Density functional theory in the plane wave basis set is used to study As adsorption on the Pd(111) surface in order to determine the action of a palladium chemical modifier used in electrothermal atomic absor...
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Article
O− radical anions on oxide catalysts: Formation, properties, and reactions
A systematic in situ EPR study of processes yielding O− radical anions on the surface of oxide dielectrics (MgO, CaO), semiconductors (ZnO, TiO2), supported systems (V/SiO2), and zeolite FeZSM-5 is reported. Meth...
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Article
New opportunities for the identification of oxide clusters in supported Ru/MgO catalysts
The Ru/MgO systems were studied using XPS, transmission electron microscopy, and X-ray diffraction analysis. It was found that from 25 to 75% of the supported metal can occur in an X-ray amorphous form with a ...
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Article
Stereoselective hydrogenation of acetylene on copper catalysts: A quantum-chemical study
The structure of the alkyne adsorption complex on the copper surface is favorable for the stereoselective formation of cis isomers in the hydrogenation reaction. The pathway of dissociative hydrogen adsorption on...
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Article
Spin States of Iron-Nitrosyl Adsorption Complexes Formed in Fe-ZSM5 Zeolites
The capability of extra-framework monoiron sites to adsorb up to three NO molecules has been proven by quantum chemical calculations. Spin states of iron-nitrosyl adsorption complexes formed in Fe-ZSM5 zeolite...
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Article
Distortion of the tetrahedral coordination of Fe(III) ions stabilized in ZSM-5 zeolite framework
A simple qualitative method to analyze d-d-electronic transitions in cations of the transition elements in oxide matrices is proposed. In the particular case, all the excited states of interest differ only in the...
