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Your search keyword '"N.A. Nikitina"' showing total 2 results
Start Over Author "N.A. Nikitina" Journal russian journal of physical chemistry a
2 results on '"N.A. Nikitina"'

1. Effect of Cobalt on the Catalytic Properties of Platinum during the Oxidation of CO: Experimental Data and Quantum-Chemical Simulation

Author

D. I. Potemkin, D. A. Pichugina, N. E. Kuz’menko, and N.A. Nikitina

Subjects
Quantum chemical, Reaction mechanism, Materials science, chemistry.chemical_element, 02 engineering and technology, Activation energy, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Dissociation (chemistry), 0104 chemical sciences, Catalysis, chemistry, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology, Platinum, Cobalt
Abstract

The oxidation of CO over Pt and Pt–Co catalysts was studied both experimentally and by quantum-chemistry calculations. Density functional theory simulation shows that CO is oxidized on Pt13 via dissociative oxygen adsorption. The calculated activation energy for the dissociation of O2 on Pt13 is 56 kJ/mol. It is found that when a cobalt atom is introduced into the cluster, the activation energy falls for the stages of CO oxidation and the dissociation of O2. Catalytic tests performed on Pt and Pt0.5Co0.5 nanopowders confirm the Pt–Co system displays high activity in the oxidation of CO.

Published
2019
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2. Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters

Author

N.A. Nikitina, D. A. Pichugina, and N. E. Kuz’menko

Subjects
Ligand, Chemistry, Structure (category theory), Infrared spectroscopy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Crystallography, Computational chemistry, Electron affinity, Cluster (physics), Density functional theory, Chemical stability, Physical and Theoretical Chemistry, Ionization energy, 0210 nano-technology
Abstract

A procedure based on density functional theory is proposed for calculation of Au20(ХCH3)16 (Х = S, Se, Te) isomers. It is established that the most stable isomer for all X has a core‒shell structure: Au7@(AuXCH3)8(XCH3(AuXCH3)3)(XCH3AuXCH3)2. Optical and IR spectra, ionization potential, and electron affinity are calculated for the first time for all clusters. It is shown that a cluster protected by thiolate ligands has the greatest electronic and thermodynamic stability.

Published
2017
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