Computational exploration of the gas adsorption on the iron tetracarboxylate metal-organic framework MIL-102

被引：15

作者：

Borges, D. Damasceno ^{[1
]}

Prakash, M. ^{[1
]}

Ramsahye, N. A. ^{[2
]}

Llewellyn, P. L. ^{[3
]}

Surble, S. ^{[4
]}

Horcajada, P. ^{[4
]}

Serre, C. ^{[4
]}

Maurin, G. ^{[1
]}

机构：

[1] Univ Montpellier, Inst Charles Gerhardt Montpellier, UMR CNRS ENSCM 5253, Pl E Bataillon, F-34095 Montpellier 05, France

[2] Ecole Natl Super Chim Montpellier, Inst Charles Gerhardt Montpellier, UMR CNRS ENSCM 5253, 8 Rue Ecole Normale, F-34296 Montpellier 05, France

[3] Aix Marseille Univ, Lab MADIREL, UMR CNRS 7246, CNRS,Ctr St Jerome, F-13397 Marseille 2, France

[4] Univ Versailles St Quentin Yvelines, Inst Lavoisier, UMR CNRS 8180, 45 Ave Etats Unis, F-78035 Versailles, France

来源：

MOLECULAR SIMULATION | 2015年 / 41卷 / 16-17期

关键词：

MOF; carbon dioxide capture; molecular simulation; density functional theory; Monte Carlo; CARBON-DIOXIDE CAPTURE; FUEL-RELATED GASES; POROUS MATERIALS; CO2; ADSORPTION; HIGH-PRESSURE; MOLECULAR SIMULATIONS; FORCE-FIELD; CU-BTC; SEPARATION; MIXTURES;

D O I：

10.1080/08927022.2015.1030645

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

Density functional theory calculations have been combined with forcefield-based grand canonical Monte Carlo simulations to explore the adsorption of CO2, N-2, CH4 and H-2 on the small one-dimensional channel MIL-102, a naphthalene tetracarboxylate-based metal-organic framework (MOF) built up from a connection of trimers of trivalent iron. A detailed analysis is provided on the preferential arrangement of the confined adsorbates as well as the energetics of the host/guest interactions. The co-adsorption properties of this solid for the elimination of CO2 from hydrogen, natural and flue gases are then revealed. The so-predicted performances are further compared with those reported so far for a diverse series of MOFs.

引用

页码：1357 / 1370

页数：14

共 74 条

[1]

High and Selective CO2 Uptake in a Cobalt Adeninate Metal-Organic Framework Exhibiting Pyrimidine- and Amino-Decorated Pores [J].