Electron-deficient palladium clusters in zeolites their complexes with probe CO molecules. A density functional model cluster studyстатья

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[1] Electron-deficient palladium clusters in zeolites their complexes with probe co molecules. a density functional model cluster study / A. L. Yakovlev, G. M. Zhidomirov, K. M. Neymae, V. A. Nasluzov // Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics. — 1996. — Vol. 100, no. 4. — P. 413–417. Tetrahedral and octahedral palladium clusters with an entrapped proton, [Pd 4H] + and [Pd 6H] +, 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 protonaled Pd 4 and Pd 6 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 proionation 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 Pd 4 and Pd 6 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 NH 3 (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 [Pd nH x] x+ species are formed. © VCH Verlagsgesellschaft mbH, 1996.

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