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Amorphization of calcined LTA zeolites at high pressure: a computational study

Gulín-González, Jorge and Suffritti, Giuseppe Baldovino (2004) Amorphization of calcined LTA zeolites at high pressure: a computational study. Microporous and Mesoporous Materials, Vol. 69 (1-2), p. 127-134. ISSN 1387-1811. Article.

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DOI: 10.1016/j.micromeso.2004.02.002

Abstract

In view of the recent interest in the behaviour of zeolites subject to high pressure, computational techniques were used to study the amorphization of anhydrous LTA zeolites under external pressure. Na, Li–A zeolites (Si/Al RATIO=1) and ZK-4 zeolite (Si/Al RATIO=5, with Na+ exchangeable cations), for external pressure from 0 up to 6 GPa were studied. In this paper we clarify the amorphization mechanism of the anhydrous LTA zeolites under external pressure, which was studied experimentally by other authors. The used formal charge model adequately describes the structural and vibrational properties of the LTA. According to the simulations a phase transition (crystalline/amorphous) near 3 GPa takes place. The amorphization, induced by high pressure, occurs via the deformation of the D4R rings, as it is suggested by experimentalists.

Item Type:Article
ID Code:451
Status:Published
Refereed:Yes
Uncontrolled Keywords:Microporous materials, zeolites, LTA, phase transition, computational simulation
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier
ISSN:1387-1811
Deposited On:18 Aug 2009 10:02

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