Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study Научная публикация
Журнал |
Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics
ISSN: 0940-483X , E-ISSN: 0005-9021 |
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Вых. Данные | Год: 1996, Том: 100, Номер: 4, Страницы: 413-417 Страниц : 5 DOI: 10.1002/bbpc.19961000403 | ||||||
Ключевые слова | Adsorption, Palladium clusters, Protonation energies, Zeolites | ||||||
Авторы |
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Организации |
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Информация о финансировании (5)
1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 93-1876 |
2 | Volkswagen Foundation | I/68 691 |
3 | German Research Foundation | |
4 | Bayerischer Forschungsverbund Katalyse | |
5 | Verband der Chemischen Industrie |
Реферат:
Tetrahedral and octahedral palladium clusters with an entrapped proton, [Pd4H]+ and [Pd6H]+, were considered as models of electron-deficient palladium species encaged in a zeolite matrix. Density functional studies employing a gradient-corrected exchange-correlation potential have been carried out on the bare and protonated Pd4 and Pd6 clusters as well as on their complexes with a CO molecule adsorbed at the three-fold hollow position. In line with the experimental data it is found that the protonation of palladium clusters leads to a reduced CO adsorption energy and an increased vibrational frequency of the adsorbed CO. The protonation energies of the clusters Pd4 and Pd6 were calculated to 9.4 eV and 9.9 eV, respectively. These large values are comparable to the proton affinity of such a strong base as NH3 (calc. 9.2 eV) and support the hypothesis that, as a result of the interaction of the guest metal particles with zeolitic protons, electron-deficient [PdnHx]x+ species are formed.
Библиографическая ссылка:
Yakovlev A.L.
, Zhidomirov G.M.
, Neyman K.M.
, Nasluzov V.A.
, Rösch N.
Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study
Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics. 1996. V.100. N4. P.413-417. DOI: 10.1002/bbpc.19961000403 WOS Scopus РИНЦ РИНЦ
Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study
Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics. 1996. V.100. N4. P.413-417. DOI: 10.1002/bbpc.19961000403 WOS Scopus РИНЦ РИНЦ
Даты:
Поступила в редакцию: | 16 нояб. 1995 г. |
Принята к публикации: | 19 дек. 1995 г. |
Опубликована в печати: | 1 апр. 1996 г. |
Опубликована online: | 8 мая 2010 г. |
Идентификаторы БД:
Web of science | WOS:A1996UP01200002 |
Scopus | 2-s2.0-0001350548 |
РИНЦ | 13233256 , 41729079 |
Chemical Abstracts | 1996:257594 |
Chemical Abstracts (print) | 124:299989 |
OpenAlex | W2952696552 |