An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption

Name: An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
Author: Altintas, C., Avci, G., Daglar, H., Azar, A. N. V., Fındıkçı, İlknur Eruçar, Velioglu, S., Keskin, S.

İsim	An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
Yazar	Altintas, C., Avci, G., Daglar, H., Azar, A. N. V., Fındıkçı, İlknur Eruçar, Velioglu, S., Keskin, S.
Basım Tarihi:	2019-04-28
Basım Yeri	- Royal Society of Chemistry
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	2050-7488
Kayıt Numarası	8045534c-c678-4d7e-a2dd-268a9a9bc05d
Lokasyon	Natural and Mathematical Sciences
Tarih	2019-04-28
Notlar	European Research Council (ERC)
Örnek Metin	Computation-ready metal-organic framework (MOF) databases (DBs) have tremendous value since they provide directly useable crystal structures for molecular simulations. The currently available two DBs, the CoRE DB (computation-ready, experimental MOF database) and CSDSS DB (Cambridge Structural Database non-disordered MOF subset) have been widely used in high-throughput molecular simulations. These DBs were constructed using different methods for collecting MOFs, removing bound and unbound solvents, treating charge balancing ions, missing hydrogens and disordered atoms of MOFs. As a result of these methodological differences, some MOFs were reported under the same name but with different structural features in the two DBs. In this work, we first identified 3490 common MOFs of CoRE and CSDSS DBs and then performed molecular simulations to compute their CH4 and H-2 uptakes. We found that 387 MOFs result in different gas uptakes depending on from which DB their structures were taken and we identified them as problematic' MOFs. CH4/H-2 mixture adsorption simulations showed that adsorbent performances of problematic MOFs, such as selectivity and regenerability, also significantly change depending on the DB used and lead to large variations in the ranking of materials and identification of the top MOFs. Possible reasons of different structure modifications made by the two DBs were investigated in detail for problematic MOFs. We described five main cases to categorize the problematic MOFs and discussed what types of different modifications were performed by the two DBs in terms of removal of unbound and bound solvents, treatment of missing hydrogen atoms, charge balancing ions etc. with several examples in each case. With this categorization, we aimed to direct researchers to computation-ready MOFs that are the most consistent with their experimentally reported structures. We also provided the new computation-ready structures for 54 MOFs for which the correct structures were missing in both DBs. This extensive comparative analysis of the two DBs will clearly show how and why the DBs differently modified the same MOFs and guide the users to choose either of the computation-ready MOFs from the two DBs depending on their purpose of molecular simulations.
DOI	10.1039/c9ta01378d
Cilt	7

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An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption

Yazar Altintas, C., Avci, G., Daglar, H., Azar, A. N. V., Fındıkçı, İlknur Eruçar, Velioglu, S., Keskin, S.

Basım Tarihi 2019-04-28

Basım Yeri - Royal Society of Chemistry

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 2050-7488

Kayıt Numarası 8045534c-c678-4d7e-a2dd-268a9a9bc05d

Lokasyon Natural and Mathematical Sciences

Tarih 2019-04-28

Notlar European Research Council (ERC)

Örnek Metin Computation-ready metal-organic framework (MOF) databases (DBs) have tremendous value since they provide directly useable crystal structures for molecular simulations. The currently available two DBs, the CoRE DB (computation-ready, experimental MOF database) and CSDSS DB (Cambridge Structural Database non-disordered MOF subset) have been widely used in high-throughput molecular simulations. These DBs were constructed using different methods for collecting MOFs, removing bound and unbound solvents, treating charge balancing ions, missing hydrogens and disordered atoms of MOFs. As a result of these methodological differences, some MOFs were reported under the same name but with different structural features in the two DBs. In this work, we first identified 3490 common MOFs of CoRE and CSDSS DBs and then performed molecular simulations to compute their CH4 and H-2 uptakes. We found that 387 MOFs result in different gas uptakes depending on from which DB their structures were taken and we identified them as problematic' MOFs. CH4/H-2 mixture adsorption simulations showed that adsorbent performances of problematic MOFs, such as selectivity and regenerability, also significantly change depending on the DB used and lead to large variations in the ranking of materials and identification of the top MOFs. Possible reasons of different structure modifications made by the two DBs were investigated in detail for problematic MOFs. We described five main cases to categorize the problematic MOFs and discussed what types of different modifications were performed by the two DBs in terms of removal of unbound and bound solvents, treatment of missing hydrogen atoms, charge balancing ions etc. with several examples in each case. With this categorization, we aimed to direct researchers to computation-ready MOFs that are the most consistent with their experimentally reported structures. We also provided the new computation-ready structures for 54 MOFs for which the correct structures were missing in both DBs. This extensive comparative analysis of the two DBs will clearly show how and why the DBs differently modified the same MOFs and guide the users to choose either of the computation-ready MOFs from the two DBs depending on their purpose of molecular simulations.

DOI 10.1039/c9ta01378d

Cilt 7