A Simulation Study of Hydrogen in Metal-Organic Frameworks

被引：15

作者：

Bueno-Perez, Rocio ^{[1
]}

Garcia-Perez, Elena ^{[1
]}

Jose Gutierrez-Sevillano, Juan ^{[1
]}

Merkling, Patrick J. ^{[1
]}

Calero, Sofia ^{[1
]}

机构：

[1] Univ Pablo de Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

来源：

ADSORPTION SCIENCE & TECHNOLOGY | 2010年 / 28卷 / 8-9期

关键词：

FORCE-FIELD; CU-BTC; MOLECULAR SIMULATIONS; SORPTION PROPERTIES; SELF-DIFFUSION; ADSORPTION; STORAGE; SEPARATION; SOLIDS; SITES;

D O I：

10.1260/0263-6174.28.8-9.823

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Molecular simulations have been used to evaluate the effect exerted by metal centres on the adsorption and diffusion of hydrogen in metal organic frameworks. Simulations were carried out for the MIL-53 (Cr and Al) structures and the isostructural vanadium analogue MIL-47 at room temperature. To validate the models and force fields used in this work, the adsorption isotherms, energies and entropies, and self-diffusivities in Cu-BTC and IRMOF-1 metal-organic frameworks were computed. Using the validated force fields and models, a detailed analysis of the preferential adsorption sites is reported, allowing the energetic contribution in the low-coverage regime (Henry constants and adsorption energies and entropies) to be determined as a function of loading (adsorption isotherms). The influence of each energetic contribution to the charged and uncharged models of hydrogen has also been analyzed.

引用

页码：823 / 835

页数：13

共 54 条

[1] Selective adsorption and separation of xylene isomers and ethylbenzene with the microporous vanadium(IV) terephthalate MIL-47 [J].

Alaerts, Luc ;

Kirschhock, Christine E. A. ;

Maes, Michael ;

van der Veen, Monique A. ;

Finsy, Vincent ;

Depla, Anouschka ;

Martens, Johan A. ;

Baron, Gino V. ;

Jacobs, Pierre A. ;

Denayer, Joeri E. M. ;

De Vos, Dirk E. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (23) :4293-4297

[2]

Barthelet K, 2002, ANGEW CHEM INT EDIT, V41, P281, DOI 10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO

[3]

2-Y

[4] PATH-INTEGRAL SIMULATIONS OF MIXED PARA-D-2 AND ORTHO-D-2 CLUSTERS - THE ORIENTATIONAL EFFECTS [J].

BUCH, V .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (10) :7610-7629

[5] Understanding the role of sodium during adsorption: A force field for alkanes in sodium-exchanged faujasites [J].

Calero, S ;

Dubbeldam, D ;

Krishna, R ;

Smit, B ;

Vlugt, TJH ;

Denayer, JFM ;

Martens, JA ;

Maesen, TLM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (36) :11377-11386

[6] Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal-Organic Frameworks [J].

Castillo, J. M. ;

Vlugt, T. J. H. ;

Calero, Sofia .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (49) :20869-20874

[7] Understanding Water Adsorption in Cu-BTC Metal-Organic Frameworks [J].

Castillo, Juan Manuel ;

Vlugt, Thijs J. H. ;

Calero, Sofia .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (41) :15934-15939

[8] A chemically functionalizable nanoporous material [Cu3(TMA)2(H2O)3]n [J].

Chui, SSY ;

Lo, SMF ;

Charmant, JPH ;

Orpen, AG ;

Williams, ID .

SCIENCE, 1999, 283 (5405) :1148-1150

[9] Hydrogen storage in metal-organic frameworks [J].

Collins, David J. ;

Zhou, Hong-Cai .

JOURNAL OF MATERIALS CHEMISTRY, 2007, 17 (30) :3154-3160

[10] Saturation of hydrogen sorption in Zn benzenedicarboxylate and Zn naphthalenedicarboxylate [J].

Dailly, A ;

Vajo, JJ ;

Ahn, CC .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (03) :1099-1101

← 1 2 3 4 5 6 →