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Issue 20, 2002
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Translational proton motion in zeolite H-ZSM-5. Energy barriers and jump rates from DFT calculations

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Abstract

Activation barriers and jump rates for translational proton motion in zeolite H-ZSM-5 are calculated by a combined quantum mechanics–interatomic potential function approach (QM-Pot). The potential energies of the stable intermediate proton positions and the transition structures for proton jumps between two neighboring Brønsted-sites, spatially separated by 14 Å, show an almost symmetrical trend, which reaches a maximum value midway between these sites. The highest barrier is 210 kJ mol−1 above the initial and final state energies. The energy barrier for the initial step of the translational motion (leaving the AlO4 site) is 127, 119 and 83 kJ mol−1 for Al–Al distances of 14, 8 and 6 Å, respectively. Thus, decreased separation of Brønsted sites leads to decreased energy barriers for proton jumps due to increased interaction of their Coulomb potentials. Proton jump rates calculated by classical transition state theory vary over wide ranges, 10−5 to 108 s−1 and 103 to 1010 s−1, at temperatures of 373 and 673 K, respectively, depending on the particular proton path and the Al–Al distance.

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Publication details

The article was received on 05 Jun 2002, accepted on 07 Aug 2002 and first published on 09 Sep 2002


Article type: Paper
DOI: 10.1039/B205426D
Phys. Chem. Chem. Phys., 2002,4, 5207-5216

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    Translational proton motion in zeolite H-ZSM-5. Energy barriers and jump rates from DFT calculations

    M. E. Franke, M. Sierka, U. Simon and J. Sauer, Phys. Chem. Chem. Phys., 2002, 4, 5207
    DOI: 10.1039/B205426D

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