D. S. Sholl, P. Kamakoti, B. Bhatia, Carnegie Mellon University, Pittsburgh, PA
Metal alloys offer one promising class of materials for hydrogen storage and purification applications. We will show that ab initio calculations using Density Functional Theory can be used to quantitatively predict the solubility and diffusion rates of interstitial H in realistic models of metal alloys. As an example of disordered alloys, we will present ab initio predictions for the properties of fcc PdCu alloys as hydrogen separation membranes and compare these predictions with experimental data. As an example of ordered intermetallics, we will present calculations predicting the properties of interstitial H in a number of C15 Laves phase materials, including HfTi2 and ZrCr2. Again, our results will be directly compared with experimental data. The prospects of using calculations of this type as an integral part of a program to rapidly screen alloys for H storage applications will be discussed.
Summary: We will discuss the ability of plane wave Density Functional Theory (DFT) to quantitatively assess the solubility and diffusion of hydrogen in metal alloys by careful comparisons of calculated results with numerous experimental examples.
We will argue that DFT provides a powerful tool for aiding the screening of metal alloys for hydrogen storage.
