Kang Minjung, Yoon Sunghyun, Ga Seongbin, Kang Dong Won, Han Seungyun, Choe Jong Hyeak, Kim Hyojin, Kim Dae Won, Chung Yongchul G, Hong Chang Seop
Department of Chemistry, Korea University, Seoul, 02841, Republic of Korea.
School of Chemical Engineering, Pusan National University, Busan, 46241, Republic of Korea.
Adv Sci (Weinh). 2021 Jun;8(11):e2004940. doi: 10.1002/advs.202004940. Epub 2021 Apr 1.
Although ethylene (C H ) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high-purity C H gas without any trace ethane (C H ) by the oil cracking process. Adsorptive separation using C H -selective adsorbents is beneficial because it directly produces high-purity C H in a single step. Herein, Ni(IN) (HIN = isonicotinic acid) is computationally discovered as a promising adsorbent with the assistance of the multiscale high-throughput computational screening workflow and Computation-Ready, Experimental (CoRE) metal-organic framework (MOF) 2019 database. Ni(IN) is subsequently synthesized and tested to show the ideal adsorbed solution theory (IAST) selectivity of 2.45 at 1 bar for a C H /C H mixture (1:15), which is one of the top-performing selectivity values reported for C H -selective MOFs as well as excellent recyclability, suggesting that this material is a promising C H -selective adsorbent. Process-level simulation results based on experimental isotherms demonstrate that the material is one of the top materials reported to date for ethane/ethylene separation under the conditions considered in this work.
尽管乙烯（C₂H₄）是人工塑料化学领域用作原料的最关键化学品之一，但通过石油裂解工艺获得不含任何痕量乙烷（C₂H₆）的高纯度C₂H₄气体具有挑战性。使用C₂H₄选择性吸附剂的吸附分离是有益的，因为它可以在一步中直接生产高纯度C₂H₄。在此，在多尺度高通量计算筛选工作流程和计算就绪的实验（CoRE）金属有机框架（MOF）2019数据库的协助下，通过计算发现Ni（IN）（HIN =异烟酸）是一种有前景的吸附剂。随后合成并测试了Ni（IN），结果表明，在1 bar下，对于C₂H₄/C₂H₆混合物（1:15），其理想吸附溶液理论（IAST）选择性为2.45，这是报道的C₂H₄选择性MOF的最佳选择性值之一，并且具有出色的可回收性，这表明该材料是一种有前景的C₂H₄选择性吸附剂。基于实验等温线的过程级模拟结果表明，在本工作考虑的条件下，该材料是迄今为止报道的乙烷/乙烯分离的顶级材料之一。
