Pore Topology Effects in Positron Annihilation Spectroscopy of Zeolites.

Zubiaga A; Warringham R; Mitchell S; Gerchow L; Cooke D; Crivelli P; Pérez-Ramírez J

doi:10.1002/cphc.201601258

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Journal article

Pore Topology Effects in Positron Annihilation Spectroscopy of Zeolites.

Zubiaga A Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, 8093, Zurich, Switzerland.
Warringham R Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, 8093, Zurich, Switzerland.
Mitchell S Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, 8093, Zurich, Switzerland.
Gerchow L Institute for Particle Physics, Department of Physics, ETH Zurich, Otto-Stern-Weg 5, 8093, Zurich, Switzerland.
Cooke D Institute for Particle Physics, Department of Physics, ETH Zurich, Otto-Stern-Weg 5, 8093, Zurich, Switzerland.
Crivelli P Institute for Particle Physics, Department of Physics, ETH Zurich, Otto-Stern-Weg 5, 8093, Zurich, Switzerland.
Pérez-Ramírez J Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, 8093, Zurich, Switzerland.

2016-12-16

Published in:

Chemphyschem : a European journal of chemical physics and physical chemistry. - 2017

positron annihilation spectroscopy

English Positron annihilation spectroscopy (PAS) is a powerful method to study the size and connectivity of pores in zeolites. The lifetime of positronium within the host material is commonly described by the Tao-Eldrup model. However, one of its largest limitations arises from the simple geometries considered for the shape of the pores, which cannot describe accurately the complex topologies in zeolites. Here, an atomic model that combines the Tao potential with the crystallographic structure is introduced to calculate the distribution and lifetime of Ps intrinsic to a given framework. A parametrization of the model is undertaken for a set of widely applied zeolite framework types (*BEA, FAU, FER, MFI, MOR, UTL), before extending the model to all known structures. The results are compared to structural and topological descriptors, and to the Tao-Eldrup model adapted for zeolites, demonstrating the intricate dependence of the lifetime on the pore architecture.

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