Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs

Name: Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs
Author: Dağlar, H., Gulbalkan, H. C., Avcı, G., Aksu, G. O., Altundal, O. F., Altintas, C., Fındıkçı, İlknur Eruçar, Keskin, S.

İsim	Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs
Yazar	Dağlar, H., Gulbalkan, H. C., Avcı, G., Aksu, G. O., Altundal, O. F., Altintas, C., Fındıkçı, İlknur Eruçar, Keskin, S.
Basım Tarihi:	2021-03-29
Basım Yeri	- Wiley
Konu	Adsorption, Database, High-throughput screening, Metal–organic frameworks (MOFs), Molecular modelling
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	1433-7851
Kayıt Numarası	d5b8edeb-5c1a-406a-b65c-9a8b9784df12
Lokasyon	Mechanical Engineering
Tarih	2021-03-29
Notlar	European Union’s Horizon 2020
Örnek Metin	Development of computation-ready metal–organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecular simulations, which caused the same MOF to be reported with different structural features in different DBs. We examined thousands of common materials of the two recently updated, very widely used MOF DBs to reveal how structural discrepancies affect simulated CH4, H2, CO2 uptakes and CH4/H2 separation performances of MOFs. Results showed that DB selection has a significant effect on the calculated gas uptakes and ideal selectivities of materials at low pressure. A detailed analysis on the curated structures was provided to isolate the critical elements of MOFs determining the gas uptakes. Identification of the top-performing materials for gas separation was shown to strongly depend on the DB used in simulations.
DOI	10.1002/anie.202015250
Cilt	60

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Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs

Yazar Dağlar, H., Gulbalkan, H. C., Avcı, G., Aksu, G. O., Altundal, O. F., Altintas, C., Fındıkçı, İlknur Eruçar, Keskin, S.

Basım Tarihi 2021-03-29

Basım Yeri - Wiley

Konu Adsorption, Database, High-throughput screening, Metal–organic frameworks (MOFs), Molecular modelling

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 1433-7851

Kayıt Numarası d5b8edeb-5c1a-406a-b65c-9a8b9784df12

Lokasyon Mechanical Engineering

Tarih 2021-03-29

Notlar European Union’s Horizon 2020

Örnek Metin Development of computation-ready metal–organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecular simulations, which caused the same MOF to be reported with different structural features in different DBs. We examined thousands of common materials of the two recently updated, very widely used MOF DBs to reveal how structural discrepancies affect simulated CH4, H2, CO2 uptakes and CH4/H2 separation performances of MOFs. Results showed that DB selection has a significant effect on the calculated gas uptakes and ideal selectivities of materials at low pressure. A detailed analysis on the curated structures was provided to isolate the critical elements of MOFs determining the gas uptakes. Identification of the top-performing materials for gas separation was shown to strongly depend on the DB used in simulations.

DOI 10.1002/anie.202015250

Cilt 60