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High-Throughput Discovery of Ni(IN)2 for Ethane/Ethylene Separation
Advanced Science ( IF 14.3 ) Pub Date : 2021-04-01 , DOI: 10.1002/advs.202004940 Minjung Kang 1 , Sunghyun Yoon 2 , Seongbin Ga 2 , Dong Won Kang 1 , Seungyun Han 2 , Jong Hyeak Choe 1 , Hyojin Kim 1 , Dae Won Kim 1 , Yongchul G Chung 2 , Chang Seop Hong 1
Advanced Science ( IF 14.3 ) Pub Date : 2021-04-01 , DOI: 10.1002/advs.202004940 Minjung Kang 1 , Sunghyun Yoon 2 , Seongbin Ga 2 , Dong Won Kang 1 , Seungyun Han 2 , Jong Hyeak Choe 1 , Hyojin Kim 1 , Dae Won Kim 1 , Yongchul G Chung 2 , Chang Seop Hong 1
Affiliation
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Although ethylene (C2H4) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high-purity C2H4 gas without any trace ethane (C2H6) by the oil cracking process. Adsorptive separation using C2H6-selective adsorbents is beneficial because it directly produces high-purity C2H4 in a single step. Herein, Ni(IN)2 (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)2 is subsequently synthesized and tested to show the ideal adsorbed solution theory (IAST) selectivity of 2.45 at 1 bar for a C2H6/C2H4 mixture (1:15), which is one of the top-performing selectivity values reported for C2H6-selective MOFs as well as excellent recyclability, suggesting that this material is a promising C2H6-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.
中文翻译：
高通量发现用于乙烷/乙烯分离的 Ni(IN)2
尽管乙烯(C 2 H 4 )是人造塑料化学领域最重要的原料化学品之一，但通过乙烯法获得不含任何痕量乙烷(C 2 H 6 )的高纯度C 2 H 4气体具有挑战性。石油裂化过程。使用C 2 H 6选择性吸附剂的吸附分离是有益的，因为它在一步中直接产生高纯度的C 2 H 4 。在此，借助多尺度高通量计算筛选工作流程和计算就绪实验（CoRE）金属有机框架（MOF）2019数据库，通过计算发现Ni（IN） 2 （HIN =异烟酸）是一种有前途的吸附剂。随后合成并测试了Ni(IN) 2 ，结果表明 C 2 H 6 /C 2 H 4混合物 (1:15) 在 1 bar 压力下的理想吸附溶液理论 (IAST) 选择性为 2.45，这是最佳吸附溶液理论之一-报告的C 2 H 6 -选择性MOF的选择性值以及优异的可回收性，表明该材料是一种有前途的C 2 H 6 -选择性吸附剂。基于实验等温线的过程级模拟结果表明，该材料是迄今为止在本工作考虑的条件下用于乙烷/乙烯分离的最佳材料之一。
更新日期：2021-06-09
中文翻译：
高通量发现用于乙烷/乙烯分离的 Ni(IN)2
尽管乙烯(C 2 H 4 )是人造塑料化学领域最重要的原料化学品之一，但通过乙烯法获得不含任何痕量乙烷(C 2 H 6 )的高纯度C 2 H 4气体具有挑战性。石油裂化过程。使用C 2 H 6选择性吸附剂的吸附分离是有益的，因为它在一步中直接产生高纯度的C 2 H 4 。在此，借助多尺度高通量计算筛选工作流程和计算就绪实验（CoRE）金属有机框架（MOF）2019数据库，通过计算发现Ni（IN） 2 （HIN =异烟酸）是一种有前途的吸附剂。随后合成并测试了Ni(IN) 2 ，结果表明 C 2 H 6 /C 2 H 4混合物 (1:15) 在 1 bar 压力下的理想吸附溶液理论 (IAST) 选择性为 2.45，这是最佳吸附溶液理论之一-报告的C 2 H 6 -选择性MOF的选择性值以及优异的可回收性，表明该材料是一种有前途的C 2 H 6 -选择性吸附剂。基于实验等温线的过程级模拟结果表明，该材料是迄今为止在本工作考虑的条件下用于乙烷/乙烯分离的最佳材料之一。
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