COMPUTATIONAL STUDIES ON REGENERATION OF BORON-NITROGEN COMPOUNDS FOR HYDROGEN FUEL CELLS

Myrna H. Matus¹, Daniel J. Grant¹, Jackson R. Switzer¹, Benjamin L. Davis², Frances H. Stephens², and David A. Dixon¹

(1) Department of Chemistry, The University of Alabama and (2) Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545

Chemical hydrogen storage is an alternative storage approach which eliminates issues such as high pressure and low temperature, as hydrogen is stored in a compound and delivered via a chemical reaction. We have found that hydrogen elimination from boron-nitrogen compounds, particularly ammonia borane, is a feasible process that can be achieved with the help of a catalyst. In order to reach the Department of Energy's goals for on-board transportation systems, these hydrogen depleted materials must be able to undergo a regeneration process with low or non environmental impact. We have used computational chemistry methods to predict the energetic of a range of reactions using density functional theory and molecular orbital theory. These reactions include digestion reactions, for example with thiols, the subsequent reduction with tin hydrides as well as other digestion, reduction, and redistribution reactions.

Oral