Kinetics of hydrogen transport in metal hydrides, crystalline alloys, and amorphous metals

The diffusion of hydrogen is critical in the kinetics of hydrogen uptake and release in metal hydrides and in membrane-based approaches to hydrogen purification. First principles calculations have become a valuable counterpart to experimental methods to study hydrogen diffusion. Examples will be presented of using first principles calculations to understand hydrogen diffusion in a diverse range of solid materials, including metal hydrides in their bulk state and near interfaces, crystalline alloys for membrane applications, and amorphous metals for membrane applications.