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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Computational Insights on the Role of Nanochannel Environment in the CO2/CH4 and H-2/CH4 Separation Using Restacked Covalent Organic Framework Membranes
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Computational Insights on the Role of Nanochannel Environment in the CO2/CH4 and H-2/CH4 Separation Using Restacked Covalent Organic Framework Membranes

机译：使用恢复的共价有机骨架膜的CO2 / CH4和H-2 / CH4分离中纳米通道环境在CO2 / CH4和H-2 / CH4分离中的计算洞察

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摘要

To fabricate high performing ultrathin membranes, the interlayer nanochannel environment, which is hard to be observed and characterized in experiments, plays a key role in membrane performance. In this work, a series of restacked ultrathin 2D-COF membranes are computationally constructed to explore the influence of nanochannel micro environment on the separation of CO2/CH4 and H-2/CH4. The results show that the molecular sieving property can be achieved for both CO2/CH4 and H-2/CH4 mixtures through the size control by tuning the nanochannels with different size. However, when fixing the size of the nanochannel, the energy control through changing the stacking modes of the few more layer restacked nanosheets is only effective in improving the membrane selectivity for CO2/CH4 but not for H-2/CH4. Under energy control, CH4 permeance plays the key role in the CO2/CH4 separation performance, and heterogeneous energetic microenvironment with interlayer diffusion inlets and outlets in high potential energy is beneficial to decreasing the CH4 permeance and thus enhancing the membrane selectivity. The knowledge obtained in this work will enrich the understanding of the role of nanochannel microenvironment in separation, which can guide the discovery of ultrathin membranes with improved separation performance.
机译：为了制造高性能的超薄膜，在实验中难以观察并表征的中间层纳米通道环境在膜性能中起着关键作用。在这项工作中，一系列恢复的超薄2D-COF膜被计算为构建，以探讨纳米通道微环境对CO 2 / CH4和H-2 / CH4分离的影响。结果表明，通过用不同尺寸调节纳米通道，可以通过尺寸控制来实现分子筛分特性。然而，当固定纳米通道的尺寸时，通过改变额外的纳米片的堆叠模式的能量控制仅改善CO 2 / CH4的膜选择性但不适用于H-2 / CH4的堆积方式。在能量控制下，CH4渗透率在CO2 / CH4分离性能中起关键作用，并且具有中间体扩散入口和高潜在能量的出口的异构能量微环境有利于降低CH4渗透性，从而提高膜选择性。本作作品中获得的知识将丰富了解纳米通道微环境在分离中的作用，可以指导超薄膜的发现改善的分离性能。

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