Simulation of heterogeneous catalysts and catalytic processes using the density functional method |
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Authors: | V. A. Nasluzov E. A. Ivanova-Shor A. M. Shor I. V. Yudanov N. Rösch |
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Affiliation: | 1.Institute of Chemistry and Chemical Technology, Siberian Branch,Russian Academy of Sciences,Krasnoyarsk,Russia;2.Boreskov Institute of Catalysis, Siberian Branch,Russian Academy of Sciences,Novosibirsk,Russia;3.Technical University of Munich,Garching,Germany |
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Abstract: | 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, α-Al2O3, γ-Al2O3, and various modifications of SiO2 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. |
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