Modeling of Bulk Metallic Glass Membranes for H2 Separation/Purification

Here we will present the results of our efforts using computational chemistry to model zirconium (Zr) based bulk metallic glasses (BMGs). The goal is to better understand the potential of BMGs as hydrogen gas separation or purification membranes and to guide experimental work for improving their membrane properties by appropriately modifying the alloying elements and relative compositions. Initial structures were developed using the efficiently-packed, solute-centered solvent cluster model with calculations performed using a planewave implementation of Density Functional Theory (DFT) in the Local Density Approximation (LDA). Investigations into issues such as diffusional paths, propensity towards hydride formation, and the dependence of these properties on the composition of the BMG will be discussed.