论文标题
使用GraphDiyne样膜将氢与二氧化碳分离的新方法将
A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
论文作者
论文摘要
为了将氢（$ h_2 $）和二氧化碳（$ co_2 $）气体的混合物分开，我们提出了一种使用密度功能理论（DFT）计算和分子动力学（MD）模拟的新方法，该方法采用了GraphDiyne样膜（GDY-H）。 GDY-H是通过删除三分之一的二乙酰基（$ - $ c $ \ equiv $ c $ -c $ -c $ -c $ c $ \ equiv $ c $ - $）的债券来构建的，并用GraphDiyne结构中的氢原子代替。我们的DFT计算表现出较差的选择性和良好的固定性，$ h_2 $/$ co_2 $ co_2 $气体通过该膜。为了提高$ H_2 $/$ CO_2 $分离的GDY-H膜的性能，我们将两层GDY-H相互相邻，它们之间的距离为2 nm。然后，我们在两层之间插入了1,3,5-三氨基苯。在这种方法中，$ h_2 $/$ co_2 $的选择性从5.65增加到完全纯化的$ H_2 $ GAS。此外，GDY-H膜代表出色的渗透率，大约$ 10^8 $气体渗透单元（GPU），以$ h_2 $分子在20 K以上的温度下分子。$ H_2 $ permeance比常规工业限制的价值高得多。此外，我们提出的方法显示了气体分离的选择性和渗透性参数之间的良好平衡，这是$ h_2 $纯化的重要因素和行业中$ co_2 $捕获过程的重要因素。
In order to separate a mixture of hydrogen ($H_2$) and carbon dioxide ($CO_2$) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. GDY-H is constructed by removing one-third diacetylenic ($-$C$\equiv$C$-$C$\equiv$C$-$) bonds linkages and replacing with hydrogen atoms in graphdiyne structure. Our DFT calculations exhibit poor selectivity and good permeances for $H_2$/$CO_2$ gases passing through this membrane. To improve the performance of the GDY-H membrane for $H_2$/$CO_2$ separation, we have placed two layers of GDY-H adjacent to each other which the distance between them is 2 nm. Then, we have inserted 1,3,5-triaminobenzene between two layers. In this approach, the selectivity of $H_2$/$CO_2$ is increased from 5.65 to completely purified $H_2$ gas. Furthermore, GDY-H membrane represents excellent permeance, about $10^8$ gas permeation unit (GPU), for $H_2$ molecule at temperatures above 20 K. The $H_2$ permeance is much higher than the value of the usual industrial limits. Moreover, our proposed approach shows a good balance between the selectivity and permeance parameters for the gas separation which is an essential factor for $H_2$ purification and $CO_2$ capture processes in the industry.
