Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks

Castillo, J.; Vlugt, Thijs J. H.; Calero, Sofı́a

doi:10.1021/jp806363w

Cited by 184 publications

(225 citation statements)

References 49 publications

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“…The deviation is probably based on the limitation of a fixed structure simulation or the parameters used. Although Castillo et al (2008) reported a good agreement between simulation and experiment on a stable material upon water adsorption/desorption, we observed a structural change by visible change of the surface colour changing from deep blue (dry state) to a light cyan at the highest water loading point as well as a decreasing water uptake. This change is assumed to be due to different occupancy state of the copper-coordination sites.…”

Section: Resultssupporting

confidence: 49%

Characterisation and improvement of sorption materials with molecular modeling for the use in heat transformation applications

2011

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In this paper, several materials for sorption heat transformation applications are evaluated on basis of experimental characterisation and molecular simulation methods. With regard to the application, classical zeolites, ion exchanged zeolites, aluminophosphates as well as silica-aluminophosphates have been analysed. Furthermore samples of metal organic frameworks (MOF) have been evaluated for the use in sorption heat transformation applications with very promising results. In order to understand the fundamental relationship between adsorbent microstructure and water adsorption equilibrium, molecular simulation of water adsorption in various adsorbents are employed. As a result of these simulations within the grand canonical ensemble, the number of water molecules adsorbed in thermodynamic equilibrium under given conditions of temperature and chemical potential (resp. pressure) are obtained. These data are compared with adsorption data from thermogravimetric measurements

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Section: Resultssupporting

confidence: 49%

Characterisation and improvement of sorption materials with molecular modeling for the use in heat transformation applications

2011

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“…1,2 Though a very large number of materials with varying structures and chemistry have been synthesised, and the adsorption of a handful of gases is routinely performed along with structure characterisation, little data is available on water adsorption in MOFs. [3][4][5][6][7][8][9] Some MOFs, such as MOF-5 (also known as IRMOF-1), HKUST-1 and DUT-4, are unstable in the presence of water vapour. 10 Others, however, are stable even when left in liquid water for long periods of time.…”

Section: Introductionmentioning

confidence: 99%

Water adsorption in hydrophobic MOF channels

Paranthaman

Coudert

Fuchs

2010

Phys. Chem. Chem. Phys.

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We report an investigation of water adsorption in the hydrophobic metal-organic framework Al(OH)(1,4-naphthalenedicarboxylate) by means of molecular simulation. We show how simple molecular models allow us to reproduce the experimental isotherm, and how grand canonical Monte Carlo simulations can help elucidate the question of the thermodynamic nature of the adsorption transition, which turns out to be a continuous transition, though the experimental isotherm is quite steep. Moreover, we study the influence of functionalisation of the MOF organic linkers on the hydrophobicity of the material and the nature of the adsorption transition, and explain it in terms of the liquid-vapour phase diagram of water in this family of materials.

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“…The center of the small tetrahedral pore has been found to be a favored bonding site for certain sorbates in previous work on Cu-BTC. [22,39] We additionally investigated a medium pore "bonding", site set 3.8Å from the center of the C 6 ring, chosen because it is a favorable distance for water- carbon separation. [40] For simplicity, the Cu-BTC framework was kept rigid in each case and only the hydrogens were allowed to move, except in the case of W-N O W (III), where, in addition, a full relaxation was performed.…”

Section: Resultsmentioning

confidence: 99%

Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

Cockayne

Nelson

2015

The Journal of Chemical Physics

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Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains of hydrogen-bonded water molecules and a tendency to form closed cages at high concentration. Water clusters are stabilized primarily by a combination of water-water hydrogen bonding and Cu-water oxygen interactions. Stability is further enhanced by van der Waals interactions, electric field enhancement of water-water bonding, and hydrogen bonding of water to framework oxygens. We hypothesize that the tendency to form such stable clusters explains the particularly strong affinity of water to Cu-BTC and related MOFs with exposed metal sites.

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Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks

Cited by 184 publications

References 49 publications

Characterisation and improvement of sorption materials with molecular modeling for the use in heat transformation applications

Characterisation and improvement of sorption materials with molecular modeling for the use in heat transformation applications

Water adsorption in hydrophobic MOF channels

Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

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