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

文献情報

出版日 2002-09-09

DOI 10.1039/B205426D

インパクトファクター 3.676

著者

Marion E. Franke, Marek Sierka, Ulrich Simon, Joachim Sauer

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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

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