Experimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffraction

Literature Information

Publication Date 2014-03-31
DOI 10.1039/C3CP55397C
Impact Factor 3.676
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Abstract

High-resolution single crystal X-ray diffraction is used for the first time to obtain the charge density distribution in dehydrated Na–X zeolite. The electron density is extracted according to the Hansen & Coppens multipolar-model, from which Pval–κ-type atomic charges are derived. In order to compare the experimental electron density with theoretical calculations on zeolites and other minerals, a topological analysis is performed to derive AIM charges and electron density properties at bond critical points. The results are compared with that described in the literature. Finally, the electrostatic potential is evaluated in a periodic, mean field approach (disordered cation distribution in the Fd space group) and for a given distribution of the cations (space group P1). The electrostatic energy is, then, derived in the neighbourhood of cation sites where the molecules are usually physisorbed.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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