The Acidic Properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A Periodic Density Functional Study

Mohamed Elanany; Daniel Vercauteren; Momoji Kubo; Akira 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

Mohamed Elanany, Daniel Vercauteren, Momoji Kubo, Akira Miyamoto

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

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

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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].",

author = "Mohamed Elanany and Daniel Vercauteren and Momoji Kubo and Akira Miyamoto",

year = "2006",

doi = "10.1016/j.molcata.2005.12.026",

language = "English",

volume = "248",

pages = "181--184",

journal = "Journal of Molecular Catalysis A: Chemical",

issn = "1381-1169",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - The Acidic Properties of H-MeAlPO-5 (Me = Si, Ti, or Zr)

T2 - A Periodic Density Functional Study

AU - Elanany, Mohamed

AU - Vercauteren, Daniel

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2006

Y1 - 2006

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].

U2 - 10.1016/j.molcata.2005.12.026

DO - 10.1016/j.molcata.2005.12.026

M3 - Article

SN - 1381-1169

VL - 248

SP - 181

EP - 184

JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

IS - 1-2

ER -

The Acidic Properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A Periodic Density Functional Study

Abstract

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