(111c) Using Thermodynamic Properties from First-Principles Calculations to Accelerate the Search for Metal Hydride-Based Hydrogen Storage Materials

Metal hydrides provide one of the most promising routes for reversible storage of hydrogen with high capacities, but the number of possible materials that can be considered for this application is very large. We will discuss how a thermodynamics database developed from first-principles calculations has been used to rigorously screen a large collection of metal hydrides and related materials for hydrogen storage. These calculations correctly identify the promising materials that were known from previous experiments, but more importantly, they also identify a number of other promising reactions for which no prior experimental data was available. These results suggest multiple targets for experimental studies. At the same time, they point to several important challenges, including the reliable prediction of crystal structures from limited experimental information and the important role of reaction kinetics in practical applications of metal hydrides for hydrogen storage.