Heats of Adsorption for Seven Gases in Three Metal-Organic Frameworks: Systematic Comparison of Experiment and Simulation

被引：200

作者：

Farrusseng, David ^{[1
]}

Daniel, Cecile ^{[1
]}

Gaudillere, Cyril ^{[1
]}

Ravon, Ugon ^{[1
]}

Schuurman, Yves ^{[1
]}

Mirodatos, Claude ^{[1
]}

Dubbeldam, David ^{[2
]}

Frost, Houston ^{[2
]}

Snurr, Randall Q. ^{[2
]}

机构：

[1] Univ Lyon 1, CNRS, UMR 5256, IRCELYON, F-69626 Villeurbanne, France

[2] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

来源：

LANGMUIR | 2009年 / 25卷 / 13期

基金：

美国国家科学基金会;

关键词：

MOLECULAR SIMULATION; HYDROGEN ADSORPTION; CARBON-DIOXIDE; FORCE-FIELD; STORAGE; ALKANES; DESIGN; TAP-2; MOFS;

D O I：

10.1021/la900283t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The heat of adsorption is an important parameter for gas separation and storage applications in porous materials such as metal-organic frameworks (MOFs). There are, however, few systematic studies available in the MOF literature. Many papers report results for only one MOF and often only for a single gas. In this work, systematic experimental measurements by TAP-2 are reported for the heats of adsorption of seven gases in three MOFs. The gases are Kr, Xe, N-2, CO2, CH4, n-C4H10. and i-C4H10. The MOFs studied are IRMOF-1, IRMOF-3,and HKUST-1. The data set provides a valuable test for molecular simulation. The simulation results suggest that structural differences in HKUST-1 experimental samples may lead to differing heats of adsorption.

引用

页码：7383 / 7388

页数：6

共 41 条

[1]

Allen M. P., 1989, Computer Simulation of Liquids, DOI DOI 10.1007/BF00646086

[2] Effect of coke deposition on transport and adsorption in zeolites studied by a new microbalance reactor [J].