In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption
Аутори
Dahmani, RahmaGrubišić, Sonja
Đorđević, Ivana
Ben Yaghlane, Saida
Boughdiri, S.
Chambaud, Gilberte
Hochlaf, Majdi
Чланак у часопису (Објављена верзија)
,
American Instituts of Physics
Метаподаци
Приказ свих података о документуАпстракт
In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF sur...face cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures.
Кључне речи:
Adsorption / Adsorption isotherms / Carbon dioxide / Hydrogen / Hydrogen bonds / Metal-Organic Frameworks / Molecules / Monte Carlo methods / Organic polymers / Organometallics / Porous materials / Classical force fields / GCMC simulation / Grand canonical Monte Carlo simulation / Hydrogen bonding interactions / Microscopic levels / Molecular simulations / Structural parameter / Water adsorption / Zinc compoundsИзвор:
Journal of Chemical Physics, 2021, 154, 2, 024303-Издавач:
- American Institute of Physics (AIP Publishing)
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-200026)
- COST Action CA17120 Chemobrionics (CBrio) of the European Community
Напомена:
- This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 154, 024303 (2021); doi: https://dx.doi.org/10.1063/5.0037594
- Supplementary material: https://cer.ihtm.bg.ac.rs/handle/123456789/4512
Повезане информације:
- Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/4512
DOI: 10.1063/5.0037594
ISSN: 0021-9606; 1089-7690
WoS: 000639401800002
Scopus: 2-s2.0-85099394326
Институција/група
IHTMTY - JOUR AU - Dahmani, Rahma AU - Grubišić, Sonja AU - Đorđević, Ivana AU - Ben Yaghlane, Saida AU - Boughdiri, S. AU - Chambaud, Gilberte AU - Hochlaf, Majdi PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4511 AB - In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF surface cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures. PB - American Institute of Physics (AIP Publishing) T2 - Journal of Chemical Physics T1 - In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption VL - 154 IS - 2 SP - 024303 DO - 10.1063/5.0037594 ER -
@article{ author = "Dahmani, Rahma and Grubišić, Sonja and Đorđević, Ivana and Ben Yaghlane, Saida and Boughdiri, S. and Chambaud, Gilberte and Hochlaf, Majdi", year = "2021", abstract = "In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF surface cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures.", publisher = "American Institute of Physics (AIP Publishing)", journal = "Journal of Chemical Physics", title = "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption", volume = "154", number = "2", pages = "024303", doi = "10.1063/5.0037594" }
Dahmani, R., Grubišić, S., Đorđević, I., Ben Yaghlane, S., Boughdiri, S., Chambaud, G.,& Hochlaf, M.. (2021). In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption. in Journal of Chemical Physics American Institute of Physics (AIP Publishing)., 154(2), 024303. https://doi.org/10.1063/5.0037594
Dahmani R, Grubišić S, Đorđević I, Ben Yaghlane S, Boughdiri S, Chambaud G, Hochlaf M. In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption. in Journal of Chemical Physics. 2021;154(2):024303. doi:10.1063/5.0037594 .
Dahmani, Rahma, Grubišić, Sonja, Đorđević, Ivana, Ben Yaghlane, Saida, Boughdiri, S., Chambaud, Gilberte, Hochlaf, Majdi, "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption" in Journal of Chemical Physics, 154, no. 2 (2021):024303, https://doi.org/10.1063/5.0037594 . .