Previous first-principles calculations and experiments had shown that H transport

in MgH2 and NaMgH3 was dominated by charged defects. This created the

possibility of enhancing hydrogen diffusion in these materials by adding dopants

which altered the populations of the relevant charged defects. A comprehensive set

of first-principles calculations was described for examining dopants in MgH2 and

NaMgH3. Only a small number of elemental dopants was 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.

Selection of Dopants to Enhance Hydrogen Diffusion Rates in MgH2 and NaMgH3.

S.Hao, D.S.Sholl: Applied Physics Letters, 2009, 94[17], 171909