Simulation of Heterogeneous Catalysts and Catalytic Processes Using the Density Functional Method Review
| Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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| Output data | Year: 2010, Volume: 51, Number: 6, Pages: 832-842 Pages count : 11 DOI: 10.1134/S0023158410060091 | ||||||
| Tags | ELASTIC POLARIZABLE ENVIRONMENT; REGULAR MGO(001) SURFACE; SINGLE-CRYSTAL SURFACES; D-METAL ATOMS; METHANOL DECOMPOSITION; PD NANOPARTICLES; ALPHA,BETA-UNSATURATED ALDEHYDES; SELECTIVE HYDROGENATION; ALPHA-AL2O3(0001) SURFACE; SUBSURFACE OXYGEN | ||||||
| Authors |
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| Affiliations |
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Funding (8)
| 1 | Russian Foundation for Basic Research | 10-03-00441 |
| 2 | Siberian Branch of the Russian Academy of Sciences | 26 |
| 3 | Siberian Branch of the Russian Academy of Sciences | 79 |
| 4 | German Research Foundation | |
| 5 | Russian Science Support Foundation | |
| 6 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | |
| 7 | Volkswagen Foundation | |
| 8 | Verband der Chemischen Industrie |
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.
Cite:
Nasluzov V.A.
, Ivanova-Shor E.A.
, Shor A.M.
, Yudanov I.V.
, Rösch N.
Simulation of Heterogeneous Catalysts and Catalytic Processes Using the Density Functional Method
Kinetics and Catalysis. 2010. V.51. N6. P.832-842. DOI: 10.1134/S0023158410060091 WOS Scopus РИНЦ ANCAN OpenAlex
Simulation of Heterogeneous Catalysts and Catalytic Processes Using the Density Functional Method
Kinetics and Catalysis. 2010. V.51. N6. P.832-842. DOI: 10.1134/S0023158410060091 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Наслузов В.А.
, Иванова-Шор Е.А.
, Шор А.М.
, Юданов И.В.
, Рёш Н.
Моделирование гетерогенных катализаторов и каталитических процессов методом функционала плотности
Кинетика и катализ. 2010. Т.51. №6. С.859-870. РИНЦ
Моделирование гетерогенных катализаторов и каталитических процессов методом функционала плотности
Кинетика и катализ. 2010. Т.51. №6. С.859-870. РИНЦ
Dates:
| Submitted: | Nov 16, 2009 |
| Published print: | Dec 1, 2010 |
| Published online: | Dec 16, 2010 |
Identifiers:
| Web of science: | WOS:000285363900009 |
| Scopus: | 2-s2.0-78650815055 |
| Elibrary: | 16677064 |
| Chemical Abstracts: | 2010:1565809 |
| Chemical Abstracts (print): | 154:96289 |
| OpenAlex: | W1983463204 |