Fundamental properties of hydrogen at PdCu-Mo2C interfaces from first principles calculations

First principles calculation have been carried out to comparatively examine the hydrogen solubility, hydrogen diffusion, and hydrogen permeability, as well as the interface strength at the PdCu(110)-Mo2C(001) interfaces region. It is found that the addition of Mo2C as a coating and support could increase the hydrogen solubility of BCC PdCu membrane. On the contrary, the formation of PdCu(110)-Mo2C(001) interfaces would hinder the hydrogen diffusion, and hydrogen diffusion through the PdCu region of Mo2C(001)/PdCu(110) inter-face is relatively easier than that of PdCu(110)/Mo2C(001) interface. Moreover, when the Mo2C is used as the catalytic layers, the formation of Mo2C(001)/PdCu(110) interface would be profit for hydrogen permeation. Calculations also reveal that the interface strength would be reduced when hydrogen permeation across the PdCu(110)-Mo2C(001) interfaces region. The predicted results could provide a deep understanding of the effects of formations of PdCu(110)-Mo2C(001) interfaces on hydrogen behaviors, and Mo2C/PdCu composite membranes could be regarded as a nice candidate for hydrogen permeation.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.