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

doi:10.1016/j.molcata.2005.12.026

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

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	181-184
Number of pages	4
Journal	Journal of Molecular Catalysis A: Chemical
Volume	248
Issue number	1-2
DOIs	https://doi.org/10.1016/j.molcata.2005.12.026
Publication status	Published - 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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10.1016/j.molcata.2005.12.026

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

abstract = "The relative strength for Br{\o}nsted 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 Br{\o}nsted acid sites. Furthermore, the Br{\o}nsted 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].",

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T2 - A periodic density functional study

AU - Elanany, M.

AU - Vercauteren, D. P.

AU - Kubo, M.

AU - Miyamoto, A.

PY - 2006/4/3

Y1 - 2006/4/3

N2 - 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].

AB - 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].

KW - Acidity

KW - AlPO-34

KW - AlPO-5

KW - DFT

KW - Transition metal

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

Abstract

Keywords

ASJC Scopus subject areas

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