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Do new MOFs perform better for CO2 capture and H2 purification? Computational screening of the updated MOF database

Title	Do new MOFs perform better for CO2 capture and H2 purification? Computational screening of the updated MOF database
Author	Avcı, G., Fındıkçı, İlknur Eruçar
Publication Date:	2020-09-16
Publication Place	- ACS Publications
Subject	MOFs, Adsorbent, Membrane, Molecular simulations, CO2 capture
Type	Periodical
Language	English
Digital	Yes
Manuscript	No
Library:	Özyeğin University
Library Asset ID	1944-8244
Record ID	bc8a2956-d482-4046-9cb7-6c17fc71426e
Library Location	Natural and Mathematical Sciences
Date	2020-09-16
Notes	ERC-2017-Starting Grant ; European Research Council (ERC)
Sample Text	High-throughput computational screening of metal organic frameworks (MOFs) enables the discovery of new promising materials for CO2 capture and H2 purification. The number of synthesized MOFs is increasing very rapidly, and computation-ready, experimental MOF databases are being updated. Screening the most recent MOF database is essential to identify the best performing materials among several thousands. In this work, we performed molecular simulations of the most recent MOF database and described both the adsorbent and membrane-based separation performances of 10 221 MOFs for CO2 capture and H2 purification. The best materials identified for pressure swing adsorption, vacuum swing adsorption, and temperature swing adsorption processes outperformed commercial zeolites and previously studied MOFs in terms of CO2 selectivity and adsorbent performance score. We then discussed the applicability of Ideal Adsorbed Solution Theory (IAST), effects of inaccessible local pores and catenation in the frameworks and the presence of impurities in CO2/H2 mixture on the adsorbent performance metrics of MOFs. Very large numbers of MOF membranes were found to outperform traditional polymer and porous membranes in terms of H2 permeability. Our results show that MOFs that are recently added into the updated MOF database have higher CO2/H2 separation potentials than the previously reported MOFs. MOFs with small pores were identified as potential adsorbents for selective capture of CO2 from H2, whereas MOFs with high porosities were the promising membranes for selective separation of H2 from CO2. This study reveals the importance of enriching the number of MOFs in high-throughput computational screening studies for the discovery of new promising materials for CO2/H2 separation.
DOI	10.1021/acsami.0c12330
Cilt	12

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Do new MOFs perform better for CO2 capture and H2 purification? Computational screening of the updated MOF database

Author Avcı, G., Fındıkçı, İlknur Eruçar

Publication Date 2020-09-16

Publication Place - ACS Publications

Subject MOFs, Adsorbent, Membrane, Molecular simulations, CO2 capture

Type Periodical

Language English

Digital Yes

Manuscript No

Library Özyeğin University

Library Asset ID 1944-8244

Record ID bc8a2956-d482-4046-9cb7-6c17fc71426e

Library Location Natural and Mathematical Sciences

Date 2020-09-16

Notes ERC-2017-Starting Grant ; European Research Council (ERC)

Sample Text High-throughput computational screening of metal organic frameworks (MOFs) enables the discovery of new promising materials for CO2 capture and H2 purification. The number of synthesized MOFs is increasing very rapidly, and computation-ready, experimental MOF databases are being updated. Screening the most recent MOF database is essential to identify the best performing materials among several thousands. In this work, we performed molecular simulations of the most recent MOF database and described both the adsorbent and membrane-based separation performances of 10 221 MOFs for CO2 capture and H2 purification. The best materials identified for pressure swing adsorption, vacuum swing adsorption, and temperature swing adsorption processes outperformed commercial zeolites and previously studied MOFs in terms of CO2 selectivity and adsorbent performance score. We then discussed the applicability of Ideal Adsorbed Solution Theory (IAST), effects of inaccessible local pores and catenation in the frameworks and the presence of impurities in CO2/H2 mixture on the adsorbent performance metrics of MOFs. Very large numbers of MOF membranes were found to outperform traditional polymer and porous membranes in terms of H2 permeability. Our results show that MOFs that are recently added into the updated MOF database have higher CO2/H2 separation potentials than the previously reported MOFs. MOFs with small pores were identified as potential adsorbents for selective capture of CO2 from H2, whereas MOFs with high porosities were the promising membranes for selective separation of H2 from CO2. This study reveals the importance of enriching the number of MOFs in high-throughput computational screening studies for the discovery of new promising materials for CO2/H2 separation.

DOI 10.1021/acsami.0c12330

Cilt 12