Selective and efficient hydrogen separation of Pd-Au-Ag ternary alloy membrane

The widespread demand for clean energy stimulates great interest to hydrogen energy with high energy density and conversion efficiency. Separation technologies by membranes are increasingly applied for hydrogen separation because of its excellent performance and low consumption. In this work, density functional theory simulations is used to study hydrogen separation of Pd-Au-Ag membrane, and the performance of Pd-Au alloy is also compared and discussed. The results indicate that Pd-Au alloy shows superior selectivity to H-2 gas over CO, N-2, CH4, CO2 and H2S gases, which is in line with experimental results. In particular, the separation selectivity of Pd-Au-Ag to H-2 is significantly greater than those for Pd-Au alloy and several currently reported materials. Moreover, the permeability of H-2 in Pd-Au-Ag exceeds the limits for industrial production at deferent temperatures. Our calculations demonstrate that Pd-Au-Ag alloy present excellent performance as a promising membrane for hydrogen separation.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

This study used density functional theory simulations to investigate the hydrogen separation performance of Pd-Au-Ag membrane and compared it with Pd-Au alloy. The results showed that the Pd-Au-Ag alloy exhibited superior selectivity and permeability, making it a promising membrane for hydrogen separation.