Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves

Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Parasuraman Selvam, Akira Miyamoto

Research output: Contribution to journal › Article

31 Citations (Scopus)

Abstract

The relative strength of Brønsted acid sites in isomorphously substituted chabazite (M-CHA; Me=Al3+, Ga3+, B3+, Sc3+ and Fe3+) and aluminophosphate-34 (MAlPO-34; Me=Ti4+, Si4+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) have been investigated using periodic density functional theory. Adsorption energy of NH3 and deprotonation energy are considered for measuring the acidity. It has been found that Al3+-CHA and Mn2+-AlPO-34 possess the strongest acidic character. Moreover, a correlation between deprotonation energy and adsorption energy of NH3 has been observed.

Original languageEnglish
Pages (from-to)51-56
Number of pages6
JournalMicroporous and Mesoporous Materials
Volume71
Issue number1-3
DOIs
Publication statusPublished - Jun 17 2004

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Deprotonation
Molecular sieves
absorbents
Acidity
acidity
Adsorption
Density functional theory
adsorption
Acids
energy
density functional theory
acids
chabazite

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

Cite this

Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves. / Elanany, Mohamed; Koyama, Michihisa; Kubo, Momoji; Selvam, Parasuraman; Miyamoto, Akira.

In: Microporous and Mesoporous Materials, Vol. 71, No. 1-3, 17.06.2004, p. 51-56.

Research output: Contribution to journal › Article

Elanany, M, Koyama, M, Kubo, M, Selvam, P & Miyamoto, A 2004, 'Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves', Microporous and Mesoporous Materials, vol. 71, no. 1-3, pp. 51-56. https://doi.org/10.1016/j.micromeso.2004.03.018
Elanany M, Koyama M, Kubo M, Selvam P, Miyamoto A. Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves. Microporous and Mesoporous Materials. 2004 Jun 17;71(1-3):51-56. https://doi.org/10.1016/j.micromeso.2004.03.018
Elanany, Mohamed ; Koyama, Michihisa ; Kubo, Momoji ; Selvam, Parasuraman ; Miyamoto, Akira. / Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves. In: Microporous and Mesoporous Materials. 2004 ; Vol. 71, No. 1-3. pp. 51-56.
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AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Selvam, Parasuraman

AU - Miyamoto, Akira

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AB - The relative strength of Brønsted acid sites in isomorphously substituted chabazite (M-CHA; Me=Al3+, Ga3+, B3+, Sc3+ and Fe3+) and aluminophosphate-34 (MAlPO-34; Me=Ti4+, Si4+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) have been investigated using periodic density functional theory. Adsorption energy of NH3 and deprotonation energy are considered for measuring the acidity. It has been found that Al3+-CHA and Mn2+-AlPO-34 possess the strongest acidic character. Moreover, a correlation between deprotonation energy and adsorption energy of NH3 has been observed.

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