High-throughput computational screening of the metal organic framework database for CH4/H-2 separations

Name: High-throughput computational screening of the metal organic framework database for CH4/H-2 separations
Author: Fındıkçı, İlknur Eruçar, Altıntaş, Ç., Keskin, S.

İsim	High-throughput computational screening of the metal organic framework database for CH4/H-2 separations
Yazar	Fındıkçı, İlknur Eruçar, Altıntaş, Ç., Keskin, S.
Basım Tarihi:	2018-01
Basım Yeri	- American Chemical Society
Konu	Metal organic framework, Adsorption, Separation, Selectivity, Regenerability
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	1944-8244
Kayıt Numarası	ccd5823e-8030-4e4b-a156-4deb0c7f7838
Lokasyon	Mechanical Engineering
Tarih	2018-01
Notlar	European Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC-Starting Grant)
Örnek Metin	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

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High-throughput computational screening of the metal organic framework database for CH4/H-2 separations

Yazar Fındıkçı, İlknur Eruçar, Altıntaş, Ç., Keskin, S.

Basım Tarihi 2018-01

Basım Yeri - American Chemical Society

Konu Metal organic framework, Adsorption, Separation, Selectivity, Regenerability

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 1944-8244

Kayıt Numarası ccd5823e-8030-4e4b-a156-4deb0c7f7838

Lokasyon Mechanical Engineering

Tarih 2018-01

Notlar European Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC-Starting Grant)

Örnek Metin 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