Study for Hydrogen-Permeable Pd Membrane Using First-Principles Calculation

Pd-alloy membranes such as PdCu alloys (Pd 48.3 Cu 51.7 ) exhibit considerable hydrogen permeability and are utilized for the purification of high-purity hydrogen. In this research, Pd 48. 3 Cu 51.7 alloys with additional elements were synthesized, their hydrogen permeability was assessed, and the energy shift resulting from the incorporation of a third element was calculated using first-principles calculations. Ag, Al, and Mn were selected as the third elements to enhance the stability of the B2 structure-ordered phase in Pd and Cu, which is vital for the superior hydrogen permeation performance of the PdCu alloy. The addition of Ag improved hydrogen permeation performance below 473 K. Conversely, the addition of Mn and Al enhanced hydrogen permeation performance above 673 K. Practically, the findings suggest that modifying PdCu alloys with specific elements can optimize the hydrogen membranes for various temperatures, thereby improving the efficiency and applicability of hydrogen purification systems.