Understanding Water Adsorption in Cu-BTC Metal-Organic Frameworks

被引:185
作者
Castillo, Juan Manuel [1 ,2 ]
Vlugt, Thijs J. H. [2 ]
Calero, Sofia [1 ]
机构
[1] Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain
[2] Delft Univ Technol, Proc & Energy Lab, NL-2628 CA Delft, Netherlands
关键词
D O I
10.1021/jp806363w
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
Molecular simulations were performed to study the adsorption behavior of water in the metal-organic framework Cu-BTC. This is one of the better-known materials of this type that is stable upon water adsorption/desorption. The charge of the framework atoms was fitted to reproduce the available experimental adsorption isotherm. This new set of interaction parameters was used to calculate Henry coefficients as well as the energies, entropies, and enthalpies for the different adsorption sites. Our simulations show that water has a surprisingly large affinity for the metal center in Cu-BTC compared to other that for molecules like carbon dioxide, nitrogen, oxygen, or hydrocarbons. This particular behavior could be further exploited for the separation of water from other compounds.
引用
收藏
页码:15934 / 15939
页数:6
相关论文
共 50 条
[1]   Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1:: A comparative study from monte carlo simulation [J].
Babarao, Ravichandar ;
Hu, Zhongqiao ;
Jiang, Jianwen ;
Chempath, Shaji ;
Sandler, Stanley I. .
LANGMUIR, 2007, 23 (02) :659-666
[2]  
Batten SR, 1998, ANGEW CHEM INT EDIT, V37, P1460, DOI 10.1002/(SICI)1521-3773(19980619)37:11<1460::AID-ANIE1460>3.0.CO
[3]  
2-Z
[4]   Coordination polymers [J].
Batten, SR .
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 2001, 5 (2-3) :107-114
[5]   Syntheses and characterizations of three-dimensional channel-like polymeric lanthanide complexes constructed by 1,2,4,5-benzenetetracarboxylic acid [J].
Cao, R ;
Sun, DF ;
Liang, YC ;
Hong, MC ;
Tatsumi, K ;
Shi, Q .
INORGANIC CHEMISTRY, 2002, 41 (08) :2087-2094
[6]   Polycatenation, polythreading and polyknotting in coordination network chemistry [J].
Carlucci, L ;
Ciani, G ;
Proserpio, DM .
COORDINATION CHEMISTRY REVIEWS, 2003, 246 (1-2) :247-289
[7]   A route to high surface area, porosity and inclusion of large molecules in crystals [J].
Chae, HK ;
Siberio-Pérez, DY ;
Kim, J ;
Go, Y ;
Eddaoudi, M ;
Matzger, AJ ;
O'Keeffe, M ;
Yaghi, OM .
NATURE, 2004, 427 (6974) :523-527
[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]   United atom force field for alkanes in nanoporous materials [J].
Dubbeldam, D ;
Calero, S ;
Vlugt, TJH ;
Krishna, R ;
Maesen, TLM ;
Smit, B .
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (33) :12301-12313
[10]   Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 [J].
Dubbeldam, David ;
Frost, Houston ;
Walton, Krista S. ;
Snurr, Randall Q. .
FLUID PHASE EQUILIBRIA, 2007, 261 (1-2) :152-161