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 cПоказать полностьюovalent 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)