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Title

Structural single and multiple molecular adsorption of CO2 and H2O in zeolitic imidazolate framework (ZIF) crystals

AuthorsTimón, Vicente ; Senent, María Luisa ; Hochlaf, M.
KeywordsCO2 adsorption
Hydration
Zinc-imidazolate-framework
DFT
Issue Date6-Jul-2015
PublisherElsevier
CitationMicroporous and Mesoporous Materials 218: 33- 41 (2015)
Abstract© 2015 Elsevier Inc. Abstract Theoretical methods are used for modelling the capture and storage of CO<inf>2</inf> in Zinc-Imidazolate-Frameworks (ZIFs). Density functional theory (DFT) is employed to establish the structure of three ZIFs with small, medium and large cages to predict the uptake behaviour of adsorbed water and carbon dioxide. Water hydration strength and configuration inside the material are investigated with and without the presence of CO<inf>2</inf>. CO<inf>2</inf> is predominantly located around the inner surface of the cages in the ZIFs type ZIFn (n = 1,4,6) through single and multipoint interactions. Water shows a stronger adsorption than carbon dioxide and can play an important role in solvating the CO<inf>2</inf> molecules inside the porous. In the final structures, H<inf>2</inf>O and CO<inf>2</inf> do not react with the surface to produce hydroxyl groups or carbonate-like species, respectively. Both species compete for the same adsorption sites. Their maximum adsorption occurs in systems with really accessible surfaces such us ZIF6. A detailed study of the surface-accessibility of a molecule on a >Connolly Surface> is reported, were ZIFs with extra-large pores plays a major role on the adsorption process. Simulated adsorption isotherms throughout MC simulations were obtained for a single CO<inf>2</inf> and H<inf>2</inf>O in which results give a ranking for the most appropriate process conditions.
Description9 pags.; 5 figs.; 4 tabs.
Publisher version (URL)http://dx.doi.org/10.1016/j.micromeso.2015.06.035
URI10261/129858
DOI10.1016/j.micromeso.2015.06.035
Identifiersdoi: 10.1016/j.micromeso.2015.06.035
issn: 1387-1811
Appears in Collections:(CFMAC-IEM) Artículos
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