Modern solid state double resonance NMR strategies for the structural characterization of adsorbate complexes involved in the MTG process
Literature Information
Leo van Wüllen, Hubert Koller, Martin Kalwei
The reaction pathways in the methanol to gasoline conversion process are still not well understood. Although recent years have witnessed remarkable progress in recent years in the in situ characterization of these reactions, the nature of the bonding of the intermediates to the Brønsted acid sites of the zeolite catalyst is still the subject of intense debate. Our approach is to study the geometry of the binding of the methanol molecule to the zeolite surface using modern double resonance NMR spectroscopy. As model systems we chose the host/guest complexes formed in the systems zeolite NaX loaded with 13CH3I and zeolite HZSM-5 loaded with 13CH3OH, treated at various temperatures. By exploring the dipolar coupling strength between 13C and 27Al or 1H and 27Al using 1H–{27Al} and 13C–{27Al} rotational echo adiabatic passage double resonance (REAPDOR) NMR and simulation of the resulting dipolar evolution curves we have been able to determine carbon–aluminium and hydrogen–aluminium internuclear distances and thus to identify the nature of the adsorbate–zeolite complexes formed as a function of the processing conditions.
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Physical Chemistry Chemical Physics

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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