科研之友
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摘要
Hydrogen separation using metal membranes offers significant energetic, technological, and economic advantages over conventional separation processes, resulting in extensive efforts to develop favorable membrane materials. Intermetallics are stoichiometric compounds of two or more metals that form an ordered structure. This work exhibits a systematic search for intermetallic membrane materials for hydrogen separation from potential candidates using density functional theory (DFT)-based methods to quantitatively predict solubility, diffusivity, and permeability. Geometric correlations were used to significantly decrease the number of calculations performed without compromising on the accuracy of the predictions. In this work, 1001 intermetallic structures were screened, and eight materials, MnTi, MgZn2, PtTl2, FeHf2, HfTa, NiTi, TiV, and Fe2Y, were identified as potential candidates for hydrogen separation membranes based on the calculated hydrogen permeability. This work, in addition to identifying novel membrane materials, highlights the significance of computational tools for screening large libraries of materials for specific applications.
- 出版日期2015-11-26
