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|Title:||Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves|
Gradient Approximation Functionals
|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|
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