Molecular simulation of adsorption of NO and CO2 mixtures by a Cu-BTC metal organic framework

被引：14

作者：

Meng, Guanghao ^{[1
]}

Song, Xuedan ^{[1
]}

Ji, Min ^{[1
]}

Hao, Juanyuan ^{[2
]}

Shi, Yantao ^{[1
]}

Ren, Suzhen ^{[1
]}

Qiu, Jieshan ^{[1
]}

Hao, Ce ^{[2
]}

机构：

[1] Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China

[2] Dalian Univ Technol, State Key Lab Fine Chem, Panjin 124221, Peoples R China

来源：

CURRENT APPLIED PHYSICS | 2015年 / 15卷 / 09期

基金：

中国国家自然科学基金;

关键词：

Metal organic frameworks; Adsorption; Gaseous mixture; GCMC and DFT theory; HYDROGEN STORAGE; NATURAL-GAS; PERFORMANCE; SEPARATION; EMISSIONS; CATALYSTS; IRMOF-1;

D O I：

10.1016/j.cap.2015.06.011

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Environmental problems due to the discharge of gases, including NO and CO2, in addition, diseases caused by improper concentration of NO and CO2 in vivo must be resolved. In this study, Grand canonical Monte Carlo (GCMC) simulations are combined with density functional theory (DFT) to calculate the adsorption of NO and CO2 from a dual-component mixture to the Cu-BTC metal organic framework. The results show that the adsorption isotherms for various molar ratios of the gaseous mixture followed a Langmuir distribution. At higher pressures more CO2 than NO was adsorbed by Cu-BTC, with NO showing a tendency to desorb. However, better results for adsorption of NO were observed at lower pressures. For the different pressure and molar ratios of the gaseous mixture examined, more CO2 than NO was always adsorbed. Compared with three-way catalysts, Cu-BTC offers benefits to adsorption of CO2 and NO from gaseous mixtures without increased durability problems. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：1070 / 1074

页数：5

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