Surprising role of the BDC organic ligand in the adsorption of CO2 by MOF-5

被引：24

作者：

Sarmiento-Perez, Rafael A. ^{[2
,3
]}

Marleny Rodriguez-Albelo, L. ^{[2
]}

Gomez, Ariel ^{[4
]}

Autie-Perez, Miguel ^{[5
]}

Lewis, Dewi W. ^{[1
]}

Rabdel Ruiz-Salvador, A. ^{[2
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] Univ Havana, IMRE, Div Chem & Technol Mat, Grp Mat Developed Design, Havana 10400, Cuba

[3] Univ Matanzas, Fac Mech & Chem Engn, Dept Phys, Matanzas 40100, Cuba

[4] Univ Guelph, Dept Phys, Guelph, ON N1G 2W1, Canada

[5] Univ Havana, IMRE, Mol Engn Lab, Havana 10400, Cuba

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2012年 / 163卷

关键词：

Metal-organic framework (MOF); Ligand adsorbate interaction; Anomalous CO2 adsorption; Nano-confinement; Molecular modeling; CARBON-DIOXIDE; MICROCALORIMETRY EXPERIMENTS; MOLECULAR SIMULATIONS; FRAMEWORKS; WATER; ISOTHERMS; METHANE; STORAGE; IRMOF-1; DESIGN;

D O I：

10.1016/j.micromeso.2012.07.011

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The GCMC simulation of CO2 adsorption in MOF-5 is revisited, finding a surprising role of the BDC organic ligand in this process. A novel structure partition methodology is introduced to decompose the relative contributions of the metal oxoclusters and the organic ligands. The origin of the primary step in the CO2 adsorption isotherm in MOF-5 is explained by a synergistic effect arising from specific short-range interactions between the sorbate and the MOF components with equal contributions from both the metal oxocluster and the organic ligand, together with an additional contribution due to the nano-confinement of the adsorbate. (C) 2012 Elsevier Inc. All rights reserved.

引用

页码：186 / 191

页数：6

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