Design and Screening of Metal-Organic Frameworks for Ethane/Ethylene Separation

被引：15

作者：

Han, Seunghee ^{[1
]}

Kim, Jihan ^{[1
]}

机构：

[1] Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, Daejeon 34141, South Korea

来源：

ACS OMEGA | 2023年

基金：

新加坡国家研究基金会;

关键词：

HIGH-CAPACITY; ADSORPTION; ALGORITHMS; ETHYLENE; CRACKING; OLEFINS; ETHANE; FE; NI; CO;

D O I：

10.1021/acsomega.2c07517

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Separation of ethane and ethylene is considered to be industrially important for various chemical processes, but their similarities make the process expensive. In this study, we integrated computational screening with machine learning to find optimal metal-organic frameworks (MOFs) with high ethane/ethylene selectivity. Using our algorithm, a hypothetical MOF structure with an ideal adsorption solution theory selectivity of 3.6 at 298 K and 1 bar was discovered. Furthermore, structural analysis was imple-mented, and the full adsorption isotherm of some of the top structures was obtained.

引用

页码：4278 / 4284

页数：7

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