Abstract
The relative strength of Brønsted acid sites in isomorphously substituted chabazite (M-CHA; Me=Al3+, Ga3+, B3+, Sc3+ and Fe3+) and aluminophosphate-34 (MAlPO-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.
Original language | English |
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Pages (from-to) | 51-56 |
Number of pages | 6 |
Journal | Microporous and Mesoporous Materials |
Volume | 71 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - Jun 17 2004 |
All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials