| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 69195 | Journal of Molecular Catalysis A: Chemical | 2006 | 4 Pages |
The relative strength for Brønsted acid sites of isomorphously substituted H-MeAlPO-5 molecular sieves (Me = Si, Ti, or Zr) is investigated using density functional theory employing periodic models. The results are consistent with the experimental observation and show that H-ZrAlPO-5 has the weakest Brønsted acid sites. Furthermore, the Brønsted acidity of H-MeAlPO-5 (Me = Si or Ti) is compared with that of H-MeAlPO-34 (Me = Si or Ti) [M. Elanany, K. Koyama, M. Kubo, P. Selvam, A. Miyamoto, Micropor. Mesopor. Mater. 71 (2004) 51].
Graphical abstractDensity functional theory calculations on periodic models of aluminophosphate molecular sieves shows the relative acidity order: H-SiAlPO-5 > H-TiAlPO-5 > H-ZrAlPO-5. Furthermore, the Brønsted acidity of H-MeAlPO-5 (Me = Si or Ti) is weaker than those of their H-MeAlPO-34 counterparts. Figure optionsDownload full-size imageDownload as PowerPoint slide
