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• W4380683635 abstract "Hydrogen permeation through vanadium/palladium (V/Pd) metal composite membranes is an effective and practical method for separating hydrogen from gas mixtures. In order to gain insight into the correlation between the interfacial structure and hydrogen adsorption/diffusion properties of the catalytic Pd layer bonded to the metal membrane, and then improve the ability of the alloy membrane to purify hydrogen, the first principle based on the density functional theory was used to study the hydrogen adsorption/diffusion behavior at the V/Pd metal composite membrane interface. The results show that because the charge density at the V/Pd interface increases with the V/Pd bonding, the hydrogen atom (H) dissolution energy increases with the approach to the interface, and has the highest dissolution energy near the V/Pd interface (0.567 eV). Hydrogen migration energy barrier calculations show that compared with the maximum energy barrier for horizontal diffusion of H along the V/Pd interface (0.64 eV), the H vertical V/Pd interface energy barrier (0.56 eV) is smaller, thus H tends to migrate vertically V/Pd interface and diffuse from the Pd layer to the V substrate side. As the hydrogen solvation energy of the Pd layer at the V/Pd interface (0.238 eV) is higher than that of the V membrane side (-0.165eV), H will accumulate at the V film side of the interface, which is easy to cause hydrogen embrittlement. Calculations of Pd/Fe doping of the V matrix show that compared with the undoped energy barrier (0.56 eV), Pd/Fe doping can significantly reduce the maximum energy barrier (0.45/0.54 eV) in the diffusion path of the interface, which is favorable for hydrogen permeation and diffusion. And the doped interface can inhibit the interdiffusion of V and catalytic Pd layers, which improves the structural stability of the composite film." @default.
• W4380683635 created "2023-06-15" @default.
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• W4380683635 date "2023-01-01" @default.
• W4380683635 modified "2023-10-01" @default.
• W4380683635 title "First principles study of vanadium/palladium interface interactions and their hydrogen absorption properties" @default.
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• W4380683635 doi "https://doi.org/10.7498/aps.72.20230132" @default.
• W4380683635 hasPublicationYear "2023" @default.
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