Inverse design of metal–organic frameworks for C2H4/C2H6 separation
Inverse design of metal–organic frameworks for C2H4/C2H6 separation
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DOI：
10.1038/s41524-022-00946-w
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发表时间：
2022-12
影响因子：
9.7
通讯作者：
Musen Zhou;Jianzhong Wu
中科院分区：
文献类型：
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作者：
Musen Zhou;Jianzhong Wu
C2H4/C2H6 混合物的有效分离在石化工业中至关重要。纳米多孔材料，特别是金属有机框架（MOF），由于其可定制的结构和孔隙几何形状，可以达到这一目的。在这项工作中，我们提出了一个用于吸附和膜过程的高性能 MOF 的高通量筛选和逆向设计的计算框架。对可计算的实验 (CoRE 2019) MOF 数据库进行高通量筛选，得到具有极高乙烷选择性吸附选择性 (LUDLAZ: 7.68) 和乙烯选择性膜选择性 (EBINUA02: 2167.3) 的材料。此外，逆向设计能够探索更广泛的化学空间并识别具有更高膜选择性和渗透性的 MOF 结构。此外，还制定了相对膜性能评分 (rMPS)，以评估相对于 Robeson 边界的整体膜性能。该计算框架为 MOF 的设计提供了指导，通常适用于气体储存和分离的材料发现。
Efficient separation of C2H4/C2H6mixtures is of paramount importance in the petrochemical industry. Nanoporous materials, especially metal-organic frameworks (MOFs), may serve the purpose owing to their tailorable structures and pore geometries. In this work, we propose a computational framework for high-throughput screening and inverse design of high-performance MOFs for adsorption and membrane processes. High-throughput screening of the computational-ready, experimental (CoRE 2019) MOF database leads to materials with exceptionally high ethane-selective adsorption selectivity (LUDLAZ: 7.68) and ethene-selective membrane selectivity (EBINUA02: 2167.3). Moreover, the inverse design enables the exploration of broader chemical space and identification of MOF structures with even higher membrane selectivity and permeability. In addition, a relative membrane performance score (rMPS) has been formulated to evaluate the overall membrane performance relative to the Robeson boundary. The computational framework offers guidelines for the design of MOFs and is generically applicable to materials discovery for gas storage and separation.