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

doi:10.1016/j.micromeso.2004.03.018

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

Frontier Energy Research Division

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

32 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 language	English
Pages (from-to)	51-56
Number of pages	6
Journal	Microporous and Mesoporous Materials
Volume	71
Issue number	1-3
DOIs	https://doi.org/10.1016/j.micromeso.2004.03.018
Publication status	Published - Jun 17 2004

All Science Journal Classification (ASJC) codes

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

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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 › peer-review

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title = "Periodic density functional investigation of Br{\o}nsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves",

abstract = "The relative strength of Br{\o}nsted 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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AU - Koyama, Michihisa

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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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