Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite

F. Javier Torres, Bartolomeo Civalleri, Alexander Terentyev, Piero Ugliengo, Cesare Pisani

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


An enthalpy of adsorption of ca. -10 kJ/mol was theoretically predicted for the interaction of molecular hydrogen with Mg-exchanged low silica chabazite (Si/Al = 5/1), which is significantly higher than the theoretical prediction for alkali-metal-exchanged chabazites (-3.0/-7.0 kJ/mol) and in acceptable agreement with a recent experimental finding of -17.5 kJ/mol obtained for a different zeolite, that is, (Mg,Na)-Y.

Original languageEnglish (US)
Pages (from-to)1871-1873
Number of pages3
JournalJournal of Physical Chemistry C
Issue number5
StatePublished - Feb 8 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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