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].
- Transition metal
ASJC Scopus subject areas
- Process Chemistry and Technology
- Physical and Theoretical Chemistry