Abstract Our newly developed Nb35Mo5Ti30Ni30 alloy has been amended and evaluated for hydrogen separation applications in several critical aspects. Firstly, the hydrogen absorption and diffusion energetics in the Nb-Mo system are theoretically studied by density function theory. It is found that the addition of Mo in Nb can reduce the charge acquired by hydrogen and weaken the binding strength between the bcc-Nb lattice and hydrogen, thereby reducing hydrogen solubility. Additionally, optimized minimum energy paths for hydrogen diffusion are generated. These effects clarify the prominent role of Mo in the enhancement of both hydrogen permeability and embrittlement resistance. Secondly, as-cast Nb35Mo5Ti30Ni30 has been cold rolled to a thin membrane with a 0.12 mm thickness and then annealed. A hydrogen flux of ~ 0.21 mol H2 m−2s−1 is obtained for the rolled-annealed membrane at a pure H2 pressure difference of 0.7 MPa at 400 °C. Thirdly, the membrane is used to separate hydrogen from gas mixtures of H2/CO2 and H2/(CO2 + H2O). The hydrogen flux decreases mainly due to the decreasing H2 partial pressure. The membrane does not suffer any physical damage during the test, and the hydrogen flux is fully recovered afterwards.

中文翻译：

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氢分离用Nb 35 Mo 5 Ti 30 Ni 30合金膜的研制

摘要 我们新开发的 Nb35Mo5Ti30Ni30 合金已在几个关键方面对氢分离应用进行了修正和评估。首先，利用密度函数理论对Nb-Mo体系中的吸氢和扩散能量进行了理论研究。发现在Nb中加入Mo可以减少氢获得的电荷，削弱bcc-Nb晶格与氢的结合强度，从而降低氢的溶解度。此外，生成了用于氢扩散的优化的最小能量路径。这些效应阐明了 Mo 在提高氢渗透性和抗脆性方面的突出作用。其次，将铸态 Nb35Mo5Ti30Ni30 冷轧成 0.12 毫米厚的薄膜，然后进行退火。~ 0 的氢通量。在 400 °C 和 0.7 MPa 的纯 H2 压差下，轧制退火膜获得 21 mol H2 m-2s-1。第三，该膜用于从 H2/CO2 和 H2/(CO2 + H2O) 的气体混合物中分离氢气。氢通量下降主要是由于 H2 分压下降。膜在测试过程中没有受到任何物理损坏，之后氢通量完全恢复。