TY - GEN
T1 - First-principles density functional studies of high-performance hydrogen storage materials
AU - Ozolins, Vidvuds
AU - Akbarzadeh, Alireza
AU - Majzoub, Eric H.
AU - Siegel, Donald
AU - Wolverton, Christopher
PY - 2007
Y1 - 2007
N2 - Hydrogen-fueled vehicles require a cost-effective, light-weight material that stores hydrogen at a high (volumetric and gravimetric) density, and binds hydrogen strongly enough to be stable, but weakly enough that the H2 can be easily liberated with minimal heat input at ambient pressures and temperatures. Recent research efforts have been focused on new multicomponent storage systems involving multiple compounds on both sides of the reaction. Predicting crystal structures of new solid-state hydrides and determining favored reaction pathways in multinary hydride systems are two of the most important challenges to theory. Using Li-Mg-N-H and Li-Mg-B-N-H as examples, we will demonstrate how first-principles calculations can be used to determine phase diagrams and hydrogenation reactions in multicomponent systems entirely from first principles. We will also review our efforts in the development of theoretical methods for determining crystal structures of new, yet-unsynthesized materials. Accurate theoretical predictions of hydrogenation enthalpies in alanates, borohydrides, and amides have been obtained without any experimental input. This research has been supported by DOE grants DE-FC36-04GO14013 and DE-FG02-05ER46253.
AB - Hydrogen-fueled vehicles require a cost-effective, light-weight material that stores hydrogen at a high (volumetric and gravimetric) density, and binds hydrogen strongly enough to be stable, but weakly enough that the H2 can be easily liberated with minimal heat input at ambient pressures and temperatures. Recent research efforts have been focused on new multicomponent storage systems involving multiple compounds on both sides of the reaction. Predicting crystal structures of new solid-state hydrides and determining favored reaction pathways in multinary hydride systems are two of the most important challenges to theory. Using Li-Mg-N-H and Li-Mg-B-N-H as examples, we will demonstrate how first-principles calculations can be used to determine phase diagrams and hydrogenation reactions in multicomponent systems entirely from first principles. We will also review our efforts in the development of theoretical methods for determining crystal structures of new, yet-unsynthesized materials. Accurate theoretical predictions of hydrogenation enthalpies in alanates, borohydrides, and amides have been obtained without any experimental input. This research has been supported by DOE grants DE-FC36-04GO14013 and DE-FG02-05ER46253.
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M3 - Conference contribution
AN - SCOPUS:37349131944
SN - 084127438X
SN - 9780841274389
T3 - ACS National Meeting Book of Abstracts
BT - 233rd ACS National Meeting, Abstracts of Scientific Papers
T2 - 233rd ACS National Meeting
Y2 - 25 March 2007 through 29 March 2007
ER -