Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3

The transport properties of hydrogen in metal hydrides are crucial to the kinetics of H2 storage in these materials. Previous first-principles calculations and experiments have shown that H transport in MgH2 and NaMgH3 is dominated by charged defects. This creates the possibility of enhancing hydrogen diffusion in these materials by adding dopants that alter the population of the relevant charged defects. We describe a comprehensive set of first-principles calculations examining dopants in MgH2 and NaMgH3 for this purpose. Only a small number of elemental dopants are found to have favorable properties, but these dopants could increase the diffusivity of H by two to three orders of magnitude relative to the undoped materials.