Theoretical investigation of hydrogen absorption properties of rhodium–silver alloys

• We have theoretically studied H absorption properties of AgxRh1-x alloy systems.
• Importance of local interaction of H with surrounding metal atoms is clarified.
• Homogeneity of alloy configuration is found to be important for the stability of H in alloys.

The density of states and the H absorption energy of AgxRh1-x alloys were theoretically investigated by the first-principles method. The electronic structure of the alloys near the Fermi edge was similar to that of Pd, which is known as hydrogen-storage metal, and this indicated the electronic state at the part plays important role to determine the H absorption property. The results showed that the H absorption into the AgxRh1-x alloys was thermodynamically stable and the trend of composition dependence agreed well with the experimental observation. Considering the atomic configuration of alloys, homogeneous structure is found to be a key in the emergence of H absorption nature in this alloy system.

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