Author
Fındıkçı, İlknur Eruçar, Altıntaş, Ç., Keskin, S.
Publication Date
2018-01
Publication Place
-
American Chemical Society
Subject
Metal organic framework, Adsorption, Separation, Selectivity, Regenerability
Type
Periodical
Language
English
Digital
Yes
Manuscript
No
Library
Özyeğin University
Library Asset ID
1944-8244
Record ID
ccd5823e-8030-4e4b-a156-4deb0c7f7838
Library Location
Mechanical Engineering
Date
2018-01
Notes
European Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC-Starting Grant)
Sample Text
Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising in a variety of applications, mainly in gas separations. The number of MOFs has been increasing very rapidly, and experimental identification of materials exhibiting high gas separation potential is simply impractical. High throughput computational screening studies in which thousands of MOFs are evaluated to identify the best candidates for target gas separation is crucial in directing experimental efforts to the most useful materials. In this work, we used molecular simulations to screen the most complete and recent collection of MOFs from the Cambridge Structural Database to unlock their CH4/H-2 separation performances. This is the first study in the literature, which examines the potential of all existing MOFs for adsorption-based CH4/H-2 separation. MOFs (4350) were ranked based on several adsorbent evaluation metrics including selectivity, working capacity, adsorbent performance score, sorbent selection parameter, and regenerability. A large number of MOFs were identified to have extraordinarily large CH4/H-2 selectivities compared to traditional adsorbents such as zeolites and activated carbons. We examined the relations between structural properties of MOFs such as pore sizes, porosities, and surface areas and their selectivities. Correlations between the heat of adsorption, adsorbility, metal type of MOFs, and selectivities were also studied. On the basis of these relations, a simple mathematical model that can predict the CH4/H-2 selectivity of MOFs was suggested, which will be very useful in guiding the design and development of new MOFs with extraordinarily high CH4/H-2 separation performances.
DOI
10.1021/acsami.7b18037
Cilt
10
