Computer simulation of CO2 separation in "SIFSIX:" A novel family of metal-organic frameworks (MOFs)

被引：3

作者：

Zheqi, L. I. ^{[1
]}

机构：

[1] Dalian Jiaotong Univ, Coll Environm & Chem Engn, Dalian 116028, Peoples R China

来源：

RUSSIAN JOURNAL OF APPLIED CHEMISTRY | 2014年 / 87卷 / 10期

关键词：

CARBON-DIOXIDE; CAPTURE; ADSORPTION;

D O I：

10.1134/S1070427214100188

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

A series of MOFs with coordinately saturated metal centers and periodically arrayed hexafluorosilicate (SiF6 (2-)) anions (SIFSIX) were constructed. The structural property, isotherm of CO2 adsorption, isosteric heat and selectivity were calculated by molecular simulation. All of simulated results were in good agreement with the experimental ones, which made it possible to predict the adsorption and separation performance of these novel MOFs. Particularly, SIFSIX-2-Cu-i offered high adsorption capacity at relatively low pressure. Most importantly, such MOFs gave a dramatically high CO2 selectivity versus N-2 and CH4. Therefore, these MOFs may be relevant to CO2 separation in the context of post-combustion (flue gas, CO2/N-2) and natural gas upgrading (natural gas clean-up, CO2/CH4).

引用

页码：1511 / 1516

页数：6

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