The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study

M. Elanany, D. P. Vercauteren, M. Kubo, A. Miyamoto

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14 Citations (Scopus)

Abstract

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].

Original languageEnglish
Pages (from-to)181-184
Number of pages4
JournalJournal of Molecular Catalysis A: Chemical
Volume248
Issue number1-2
DOIs
Publication statusPublished - 2006 Apr 3

Keywords

  • Acidity
  • AlPO-34
  • AlPO-5
  • DFT
  • Transition metal

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology
  • Physical and Theoretical Chemistry

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