Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2010

Идентификатор DOI: 10.1134/S0023158410060091

Аннотация: The review is devoted to the use of high-level quantum-chemical calculations by the density functional method for the simulation of heterogeneous catalytic systems based on transition metals. The following problems are considered: (1) the development of methods for simulating metal particles supported on the surfaces of ionic and covalent oxides; (2) the calculation of the properties of individual transition metal atoms and small clusters adsorbed on the surfaces of MgO, ?-Al2O3, ?-Al2O3, and various modifications of SiO 2 and in the pores of zeolites; (3) the mechanisms of hydrogen activation and acrolein hydrogenation on the metallic and partially oxidized surface of silver; and (4) the mechanism of formation of carbon residues upon the decomposition of methanol on nanosized Pd particles. © Pleiades Publishing, Ltd., 2010.

Журнал: Kinetics and Catalysis

Выпуск журнала: Т. 51, № 6

Номера страниц: 832-842

ISSN журнала: 00231584

Место издания: Москва

Издатель: Pleiades Publishing, Ltd. (Плеадес Паблишинг, Лтд)

• Nasluzov V.A. (Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences)
• Ivanova-Shor E.A. (Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences)
• Shor A.M. (Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences)
• Yudanov I.V. (Boreskov Institute of Catalysis Siberian Branch Russian Academy of Sciences)
• Rosch N. (Technical University of Munich)

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