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A Computational Method To Characterize Framework Aluminum in Aluminosilicates
Author(s) -
GarcíaPérez Elena,
Dubbeldam David,
Liu Bei,
Smit Berend,
Calero Sofía
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200603136
Subject(s) - aluminosilicate , aluminium , zeolite , materials science , matching (statistics) , computational chemistry , nanotechnology , computer science , chemistry , metallurgy , mathematics , catalysis , organic chemistry , statistics
Aluminum sites in zeolites are difficult to locate experimentally, and hence an indirect theoretical approach is proposed that identifies the most likely positions of the aluminum atoms by matching simulation results with available experimental data. The picture shows a model unit cell of FER‐type zeolite with the four distinct T‐sites for aluminum in green.