CuPd alloys are among the most promising candidate materials for hydrogen separation membranes and membrane reactor applications due to their high hydrogen permeability, potential sulfur poisoning resistance and improved mechanical properties. Membranes composed of these alloys could be used in membrane reactor applications such as the steam reforming of methane and coal or biomass gasification combined with water gas shift to increase the reaction efficiency and simultaneously produce high purity hydrogen.  In order to reduce the Pd content and, therefore, the cost of the membrane materials, efforts have been initiated to develop CuPdM ternary alloys having a bcc structure. The increased permeability of certain binary CuPd compositions has been attributed to the more open bcc structure as compared to the more typical fcc CuPd structure. Searching for alloying elements which can potentially broaden the bcc phase field by substituting for Pd is done using first principles electronic density functional theory calculations at the low temperature limit using VASP package. Alloy compositions shown to have potential based on these calculations are synthesized via arc melting and characterized utilizing techniques including XRD, SEM, DTA and DSC to verify the predicted phase stability and the microstructure. Finally, the hydrogen permeability of promising alloys will be determined. Approaches to expedite materials design through combining computational and experimental approaches will be discussed in light of this research effort.

Acceleration of materials design of hydrogen separation membrane alloys

240th National Meeting (2010)

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