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A Lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions

Gulín-González, Jorge and Torres Pupo, Carlos and Navas Conyedo, Edisel and Ruiz-Puentes, Andrés and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2016) A Lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions. Microporous and Mesoporous Materials, Vol. 226 , p. 191-200. ISSN 1387-1811. Article.

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DOI: 10.1016/j.micromeso.2015.12.033

Abstract

The stability of zeolites is essential for their wide range of applications. Many experimental and theoretical studies have been focused on the stability of zeolites upon both high temperature and pressure conditions. The main objective of the present research was to compare the behavior of zeolite ZK-4 (with a LTA framework type) under a wide range of temperature and pressure conditions. Lattice Dynamics calculations were performed using the software package GULP. We have obtained the unit cell parameters, angles, bond distances and characteristic vibrational properties of zeolite ZK-4 in the range of 0 ≤ P ≤ 6 GPa and 0 ≤ T ≤ 1200 K. The unit cell volume decreased with a temperature increased as an evidence of a Negative Thermal Expansion process. The computational results suggested the strong structural disorder due to the application of the external pressure. Major distortions were present in T–O–T angles, followed by O–T–O angles and T–O distances. In general, comparative analysis based on our results shows that the effect of external pressure is more striking than that of temperature. Elastic constants and bulk moduli for heated and pressurized structures were obtained.

Item Type:Article
ID Code:11264
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolites, framework type LTA, ZK-4, phase transition, computational study
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:Elsevier
ISSN:1387-1811
Deposited On:18 Mar 2016 09:27

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