Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study Full article
Journal |
Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics
ISSN: 0940-483X , E-ISSN: 0005-9021 |
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Output data | Year: 1996, Volume: 100, Number: 4, Pages: 413-417 Pages count : 5 DOI: 10.1002/bbpc.19961000403 | ||||||
Tags | Adsorption, Palladium clusters, Protonation energies, Zeolites | ||||||
Authors |
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Affiliations |
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Funding (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 |
Abstract:
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.
Cite:
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
Dates:
Submitted: | Nov 16, 1995 |
Accepted: | Dec 19, 1995 |
Published print: | Apr 1, 1996 |
Published online: | May 8, 2010 |
Identifiers:
Web of science | WOS:A1996UP01200002 |
Scopus | 2-s2.0-0001350548 |
Elibrary | 13233256 , 41729079 |
Chemical Abstracts | 1996:257594 |
Chemical Abstracts (print) | 124:299989 |
OpenAlex | W2952696552 |