کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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69195 | 48532 | 2006 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study](/preview/png/69195.png)
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].
Density 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 as PowerPoint slide
Journal: Journal of Molecular Catalysis A: Chemical - Volume 248, Issues 1–2, 3 April 2006, Pages 181–184