Adsorption of pyrrole derivatives in alkali metal cation-exchanged faujasites: comparative studies by surface vibrational techniques, X-ray diffraction and temperature-programmed desorption augmented with theoretical studies Part I. Pyrrole as probe molecule

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DOI 10.1039/A807296E
Impact Factor 3.676
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Abstract

The nature and strength of interaction of pyrrole adsorbed in alkali metal cation-exchanged faujasites have been investigated by the combined use of different surface vibrational techniques, X-ray diffraction and temperature-programmed desorption accompanied by theoretical studies. The results obtained depend on the kind of cation, the degree of ion exchange and the Si/Al ratio of the zeolites, indicating that the effective strength of interaction depends on both the Lewis acidic properties of the extraframework cations and the Lewis basic properties of the lattice oxygen atoms. It was found that pyrrole is adsorbed due to these two different kinds of interactions which occur parallel and influence each other: pyrrole is bound via the NH group to the lattice oxygen atoms by hydrogen bonding and, simultaneously, via the aromatic system to the cations, yielding strong host–guest interactions. The experimentally obtained results were verified by quantum mechanical calculations and force field simulations.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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.

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