Modeling Active Centers in Ammonia Synthesis. DFT Study of Dissociative Adsorption of N2 on Ru Clusters Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2003, Volume: 44, Number: 3, Pages: 341-350 Pages count : 10 DOI: 10.1023/B:JORY.0000009659.26326.cd | ||
| Tags | Ammonia synthesis, Carbon nanotube, Density functional theory, Nitrogen adsorption, Reaction path, Ruthenium catalysts | ||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Russian Foundation for Basic Research | 00-15-97441 |
| 2 | Civilian Research and Development Foundation | REC-008 |
Abstract:
Models of possible active centers (AC) of nitrogen adsorption on ruthenium clusters are suggested. An AC is represented by a labile Run (n = 6, 7) cluster stabilized in carbon nanotubes. Nanotubes are modeled by the C60 cluster. Density functional theory (DFT) is used to calculate the stationary points of the reaction path of dissociative adsorption of N2 on the suggested AC. Optimal structures and transition state (TS) energies are determined. The effect of alkali metal (Cs) additions on the activation energy is investigated.
Cite:
Ruzankin S.F.
, Avdeev V.I.
, Dobrynkin N.M.
, Zhidomirov G.M.
, Noskov A.S.
Modeling Active Centers in Ammonia Synthesis. DFT Study of Dissociative Adsorption of N2 on Ru Clusters
Journal of Structural Chemistry. 2003. V.44. N3. P.341-350. DOI: 10.1023/B:JORY.0000009659.26326.cd WOS Scopus РИНЦ ANCAN OpenAlex
Modeling Active Centers in Ammonia Synthesis. DFT Study of Dissociative Adsorption of N2 on Ru Clusters
Journal of Structural Chemistry. 2003. V.44. N3. P.341-350. DOI: 10.1023/B:JORY.0000009659.26326.cd WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Рузанкин С.Ф.
, Авдеев В.И.
, Добрынкин Н.М.
, Жидомиров Г.М.
, Носков А.С.
Моделирование активных центров реакции синтеза аммиака. Теоретическое изучение диссоциативной адсорбции N2 на кластерах Ru методом теории функционала плотности
Журнал структурной химии. 2003. Т.44. №3. С.389-399. РИНЦ
Моделирование активных центров реакции синтеза аммиака. Теоретическое изучение диссоциативной адсорбции N2 на кластерах Ru методом теории функционала плотности
Журнал структурной химии. 2003. Т.44. №3. С.389-399. РИНЦ
Dates:
| Submitted: | Dec 27, 2001 |
| Published print: | May 1, 2003 |
Identifiers:
| Web of science: | WOS:000220886000001 |
| Scopus: | 2-s2.0-0348233830 |
| Elibrary: | 13417005 |
| Chemical Abstracts: | 2003:993220 |
| Chemical Abstracts (print): | 141:94827 |
| OpenAlex: | W1983630034 |