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

All Science Journal Classification (ASJC) codes

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

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