| Summary: | First-principles calculation was used to systematically investigate hydrogen solubility in Pd<sub>3</sub>Ag phases. It was found that the solubility of hydrogen in Pd<sub>3</sub>Ag phases was much greater than in face-centered cubic (FCC) Pd, suggesting that Ag atoms enhanced hydrogen solubility with respect to FCC Pd. In addition, the present calculation also revealed that the anti-site defect formation enthalpies of Pd<sub>3</sub>Ag were close to zero, and the values of vacancy were positive and large, which indicated that Pd<sub>3</sub>Ag distributed compactly. In the process of hydrogen separation, anti-site defects decreased the hydrogen solubility in the Pd<sub>3</sub>Ag phases, i.e., the ordered Pd<sub>3</sub>Ag phases bestowed excellent properties of H selectivity. The results presented not only explore the fundamental properties of Pd<sub>3</sub>Ag phases and their various potential applications, but also agree with experimental observations reported in the literature.
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