Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening

Name: Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
Author: Aksu, G. O., Fındıkçı, İlknur Eruçar, Haslak, Z. P., Keskin, S.

İsim	Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
Yazar	Aksu, G. O., Fındıkçı, İlknur Eruçar, Haslak, Z. P., Keskin, S.
Basım Tarihi:	2022-01-01
Basım Yeri	- Elsevier
Konu	Covalent organic framework (COF), H2 purification, CO2 capture, Membrane, Molecular simulations, Density functional theory (DFT)
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	1385-8947
Kayıt Numarası	866c075a-bfff-436f-a6fa-e68304e0f0a6
Lokasyon	Natural and Mathematical Sciences
Tarih	2022-01-01
Notlar	ERC-2017-Starting ; European Union’s Horizon 2020
Örnek Metin	Screening of hypothetical covalent organic framework (hypoCOF) database enables to go beyond the current synthesized structures to design high-performance materials for CO2 separation. In this work, we followed a structurally guided computational screening approach to find the most promising candidates of hypoCOF adsorbents and membranes for CO2 capture and H2 purification. Grand canonical Monte Carlo (GCMC) simulations were used to evaluate CO2/H2 separation performance of 3184 hypoCOFs for pressure-swing adsorption (PSA) and vacuum-swing adsorption (VSA) processes. CO2/H2 adsorption selectivities and CO2 working capacities of hypoCOFs were calculated in the range of 6.13–742 (6.39–954) and 0.07–8.68 mol/kg (0.01–3.92 mol/kg), achieving higher values than those of experimentally synthesized COFs at PSA (VSA) conditions. Density functional theory (DFT) calculations revealed that the strength of hydrogen bonding between CO2 and the functional group of linkers is an important factor for determining the CO2 selectivity of hypoCOFs. The most predominant topologies and linker types were identified as bor and pts, linker91 (a triazine linker) and linker92 (a benzene linker) for the top-performing hypoCOF adsorbents, respectively. Molecular dynamics (MD) simulations of 794 hypoCOFs showed that they exceed the Robeson's upper bound by outperforming COF, zeolite, metal organic framework (MOF), and polymer membranes due to their high H2/CO2 selectivities, 2.66–6.14, and high H2 permeabilities, 9×105–4.5×106 Barrer. Results of this work will be useful to guide the synthesis of novel materials by providing molecular-level insights into the structural features of hypothetical COFs to achieve superior CO2 separation performance.
DOI	10.1016/j.cej.2021.131574
Cilt	427

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Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening

Yazar Aksu, G. O., Fındıkçı, İlknur Eruçar, Haslak, Z. P., Keskin, S.

Basım Tarihi 2022-01-01

Basım Yeri - Elsevier

Konu Covalent organic framework (COF), H2 purification, CO2 capture, Membrane, Molecular simulations, Density functional theory (DFT)

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 1385-8947

Kayıt Numarası 866c075a-bfff-436f-a6fa-e68304e0f0a6

Lokasyon Natural and Mathematical Sciences

Tarih 2022-01-01

Notlar ERC-2017-Starting ; European Union’s Horizon 2020

Örnek Metin Screening of hypothetical covalent organic framework (hypoCOF) database enables to go beyond the current synthesized structures to design high-performance materials for CO2 separation. In this work, we followed a structurally guided computational screening approach to find the most promising candidates of hypoCOF adsorbents and membranes for CO2 capture and H2 purification. Grand canonical Monte Carlo (GCMC) simulations were used to evaluate CO2/H2 separation performance of 3184 hypoCOFs for pressure-swing adsorption (PSA) and vacuum-swing adsorption (VSA) processes. CO2/H2 adsorption selectivities and CO2 working capacities of hypoCOFs were calculated in the range of 6.13–742 (6.39–954) and 0.07–8.68 mol/kg (0.01–3.92 mol/kg), achieving higher values than those of experimentally synthesized COFs at PSA (VSA) conditions. Density functional theory (DFT) calculations revealed that the strength of hydrogen bonding between CO2 and the functional group of linkers is an important factor for determining the CO2 selectivity of hypoCOFs. The most predominant topologies and linker types were identified as bor and pts, linker91 (a triazine linker) and linker92 (a benzene linker) for the top-performing hypoCOF adsorbents, respectively. Molecular dynamics (MD) simulations of 794 hypoCOFs showed that they exceed the Robeson's upper bound by outperforming COF, zeolite, metal organic framework (MOF), and polymer membranes due to their high H2/CO2 selectivities, 2.66–6.14, and high H2 permeabilities, 9×105–4.5×106 Barrer. Results of this work will be useful to guide the synthesis of novel materials by providing molecular-level insights into the structural features of hypothetical COFs to achieve superior CO2 separation performance.

DOI 10.1016/j.cej.2021.131574

Cilt 427