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The computer modeling of lanthanum in the framework of faujasite: Part 1. Anhydrous lanthanum zeolite

(1994) The computer modeling of lanthanum in the framework of faujasite: Part 1. Anhydrous lanthanum zeolite. Zeolites , 14 (8) pp. 650-659. 10.1016/0144-2449(94)90122-8.

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Abstract

Structures having a La3+ion assigned to various sites in an idealized faujasite framework have been modeled using potentials developed from the study of oxides and successfully applied to zeolites. An initial structure is relaxed to minimum energy at constant pressure with all species free to move. The resulting lattice energy is used as a measure of the stability of the structure. On this basis, it is shown that distortion of the framework and the combined effect of many relatively long-range electrostatic interactions cause simple analyses based on high symmetry and short-range interactions to be unreliable. In particular, it is shown that the chance of an isolated La3+ion's occupying an SI' site is comparable to that of its occupying an SI site, and, indeed, the SI' site can be the preferred location. This finding serves to clarify the interpretation of the X-ray diffraction data for single-crystal La-FAU. A further significant finding is that SII sites can be expected to have a higher population of La3+ions in such structures than they have usually been thought to have. © 1994.

Type: Article
Title: The computer modeling of lanthanum in the framework of faujasite: Part 1. Anhydrous lanthanum zeolite
DOI: 10.1016/0144-2449(94)90122-8
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/131563
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