High-Throughput Discovery of Ni(IN)2 for Ethane/Ethylene Separation

被引：73

作者：

Kang, Minjung ^{[1
]}

Yoon, Sunghyun ^{[2
]}

Ga, Seongbin ^{[2
]}

Kang, Dong Won ^{[1
]}

Han, Seungyun ^{[2
]}

Choe, Jong Hyeak ^{[1
]}

Kim, Hyojin ^{[1
]}

Kim, Dae Won ^{[1
]}

Chung, Yongchul G. ^{[2
]}

Hong, Chang Seop ^{[1
]}

机构：

[1] Korea Univ, Dept Chem, Seoul 02841, South Korea

[2] Pusan Natl Univ, Sch Chem Engn, Busan 46241, South Korea

来源：

ADVANCED SCIENCE | 2021年 / 8卷 / 11期

基金：

新加坡国家研究基金会;

关键词：

C2; separation; ethane‐ selective MOFs; high‐ throughput discovery; metal– organic frameworks; recyclability; METAL-ORGANIC FRAMEWORKS; ETHANE-TRAPPING MOF; SELECTIVE ADSORPTION; ETHYLENE; ADSORBENT; OLEFIN; C2H6/C2H4; PERFORMANCE; CAPTURE;

D O I：

10.1002/advs.202004940

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：7

共 51 条

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