Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks

被引：44

作者：

Liu, Bei ^{[2
]}

Yang, Qingyuan ^{[1
]}

Xue, Chunyu ^{[1
]}

Zhong, Chongli ^{[1
]}

Smit, Berend ^{[3
,4
]}

机构：

[1] Beijing Univ Chem Technol, Dept Chem Engn, Beijing 100029, Peoples R China

[2] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands

[3] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA

[4] Ecole Normale Super, CECAM, F-69007 Lyon, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 22期

关键词：

D O I：

10.1039/b801494a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work a combined molecular dynamics simulation and dynamically corrected transition-state theory (dcTST) study was performed to investigate the effect of interpenetration (catenation) on hydrogen diffusion in metal-organic frameworks (MOFs) as well as their relationships. The results on 10 isoreticular MOFs (IRMOFs) with and without interpenetration show that catenation can reduce hydrogen diffusivity by a factor of 2 to 3 at room temperature, and for the interpenetrated IRMOFs with multi-pores of different sizes, free volume can serve as a measure for hydrogen diffusivity: the bigger the free volume, the larger the hydrogen diffusivity. In addition, the present work shows that dcTST can directly reveal the influence of the MOF structure on hydrogen diffusivity, which is a powerful tool for providing a better understanding of the relationship between gas diffusivity and MOF structure.

引用

页码：3244 / 3249

页数：6

共 47 条

[1] Accelrys Inc., 2003, MAT STUD 3 0 V
[2] Molecular dynamics simulation of benzene diffusion in MOF-5: Importance of lattice dynamics
Amirjalayer, Saeed
Tafipolsky, Maxim
Schmid, Rochus
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (03) : 463 - 466
[3] Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1:: A comparative study from monte carlo simulation
Babarao, Ravichandar
Hu, Zhongqiao
Jiang, Jianwen
Chempath, Shaji
Sandler, Stanley I.
[J]. LANGMUIR, 2007, 23 (02) : 659 - 666
[4] Understanding diffusion in nanoporous materials
Beerdsen, E
Dubbeldam, D
Smit, B
[J]. PHYSICAL REVIEW LETTERS, 2006, 96 (04)
[5] Loading dependence of the diffusion coefficient of methane in nanoporous materials
Beerdsen, E.
Dubbeldam, D.
Smit, B.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (45) : 22754 - 22772
[6] Molecular understanding of diffusion in confinement
Beerdsen, E
Dubbeldam, D
Smit, B
[J]. PHYSICAL REVIEW LETTERS, 2005, 95 (16)
[7] Molecular simulation of loading dependent slow diffusion in confined systems
Beerdsen, E
Smit, B
Dubbeldam, D
[J]. PHYSICAL REVIEW LETTERS, 2004, 93 (24)
[8] On the mechanism of hydrogen storage in a metal-organic framework material
Belof, Jonathan L.
Stern, Abraham C.
Eddaoudi, Mohamed
Space, Brian
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (49) : 15202 - 15210
[9] A triply interpenetrated microporous metal-organic framework for selective sorption of gas molecules
Chen, Banglin
Ma, Shengqian
Hurtado, Eric J.
Lobkovsky, Emil B.
Zhou, Hong-Cai
[J]. INORGANIC CHEMISTRY, 2007, 46 (21) : 8490 - 8492
[10] Hydrogen adsorption in an interpenetrated dynamic metal-organic framework
Chen, Banglin
Ma, Shengqian
Zapata, Fatima
Lobkovsky, Emil B.
Yang, Jun
[J]. INORGANIC CHEMISTRY, 2006, 45 (15) : 5718 - 5720

← 1 2 3 4 5 →