User: Guest  Login
Document type:
Article 
Author(s):
Kremleva, Alena; Vogt, Thomas; Roesch, Notker 
Title:
Monovalent Cation-Exchanged Natrolites and Their Behavior under Pressure. A Computational Study 
Abstract:
Recently natrolite was shown to be an auxetic material that is able to exchange extra-framework Na+ cations with other mono-, di-, and trivalent cations. Under pressure up to several GPa, these cation-exchanged natrolites undergo superhydration and/or phase transformations in the cation-water arrangement. Using density functional theory we studied in silico the ion exchange in natrolites. First we optimized the structures of Li+-, Na+-, K+-, Rb+-, and Cs+-exchanged natrolites at ambient conditio...    »
 
Journal title:
JOURNAL OF PHYSICAL CHEMISTRY C 
Year:
2013 
Journal volume:
117 
Month:
SEP 19 
Journal issue:
37 
Pages contribution:
19020-19030 
Language:
English 
Fulltext / DOI:
Publisher:
AMER CHEMICAL SOC 
Print-ISSN:
1932-7447