Clinoptilolite–heulandite polymorphism: structural features from computer simulation

Literature Information

Publication Date 2000-03-31
DOI 10.1039/A909671J
Impact Factor 3.676
Authors

A. Rabdel Ruiz-Salvador, Ariel Gómez, Dewi W. Lewis, C. Richard A. Catlow, L. Marleny Rodríguez-Albelo, Luis Montero, Gerardo Rodríguez-Fuentes


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Abstract

Static lattice computer modelling techniques are applied to investigate the framework and extra-framework cation distribution in clinoptilolite/heulandite zeolitic materials. The results emphasise the close coupling between the framework Al distribution and the location of the extra-framework cations. In the majority of the polymorphs, Al is predicted to be preferentially localised at the T2 and T3 crystallographic sites. Extra-framework cation distributions are often controlled by a strong driving force for the location of Ca2+ close to Al-rich regions. Cation–cation repulsion also play a substantial role in controlling the position of extra-framework cations. We find significant differences in both the distribution of Al in the framework and in the location and distribution of the extra-framework cations depending on the exact composition of the heulandite-structured material considered.

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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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