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Issue 24, 2014
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Experimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffraction

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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 Pvalκ-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[3 with combining macron] 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.

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

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Publication details

The article was received on 22 Dec 2013, accepted on 31 Mar 2014 and first published on 31 Mar 2014


Article type: Paper
DOI: 10.1039/C3CP55397C
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Citation: Phys. Chem. Chem. Phys., 2014,16, 12228-12236
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    Experimental determination of electrostatic properties of Na–X zeolite from high resolution X-ray diffraction

    F. F. Porcher, M. Souhassou and C. E. P. Lecomte, Phys. Chem. Chem. Phys., 2014, 16, 12228
    DOI: 10.1039/C3CP55397C

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