DSpace at IIT Bombay >
IITB Publications >
Please use this identifier to cite or link to this item:
|Title: ||Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves|
|Authors: ||ELANANY, M|
gradient approximation functionals
|Issue Date: ||2004|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||MICROPOROUS AND MESOPOROUS MATERIALS, 71(1-3), 51-56|
|Abstract: ||The relative strength of Bronsted acid sites in isomorphously substituted chabazite (M-CHA; Me = Al3+, Ga3+, B3+, SC3+ and Fe3+) and aluminophosphate-34 (MAIPO-34; Me = Ti4+, Si4+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) have been investigated using periodic density functional theory. Adsorption energy of NH3 and deprotonation energy are considered for measuring the acidity. It has been found that Al3+-CHA and Mn2+-AlPO-34 possess the strongest acidic character. Moreover, a correlation between deprotonation energy and adsorption energy of NH3 has been observed. (C) 2004|
|Appears in Collections:||Article|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.