Simulation of heterogeneous catalysts and catalytic processes using the density functional method

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-Al 2 O 3 , γ-Al 2 O 3 , 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.