Thermodynamics of hydrogen release from the molecular BNC compounds: A computational study

Maciej Gutowski, Jun Li, Gregory K. Schenter, Tom Autrey, John Linehan

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Boron-nitrogen hydride (BNHx) materials display favorable gravimetric and volumetric densities of hydrogen. The hydrogen release is, however, too exothermic for direct practical applications and/or on-board regeneration. Different approaches aiming at improved thermodynamics are being pursued. In the past we suggested that the (BNHx) compounds infused in nanoporous silica undergo dehydrogenation reactions with more favourable thermodynamics than the neat (BNHx) compounds. Here we present results for molecular systems, in which the (BNHx) compounds are chemically modified. We recognize that the dehydrogenation of cylohexane is endothermic while the dehydrogenation of perhydroborazine, which is a BN analog of cyclohexane, is exothermic. Next, we recognize that the BN unit is isoelectronic with the CC unit. Finally we propose that ByNyCz compounds might display thermodynamics for dehydrogenation intermediate between this for carbon based and that for BN based hydrides. The thermodynamics of dehydrogenation calculated for molecular, cyclic carbon-, BN-, and BNC- based hydrides confirms this hypothesis. The calculations were performed at the density functional level of theory with a hybrid B3LYP exchange-correlation functional.

Original languageEnglish
Title of host publicationAbstracts of Papers - 232nd American Chemical Society Meeting and Exposition
Publication statusPublished - Dec 1 2006
Event232nd American Chemical Society Meeting and Exposition - San Francisco, CA, United States
Duration: Sep 10 2006Sep 14 2006

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727


Other232nd American Chemical Society Meeting and Exposition
CountryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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