TY  - DATA
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/123456789/4512
AB  - Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.
PB  - American Institute of Physics (AIP Publishing)
T2  - Journal of Chemical Physics
T1  - Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4512
ER  - 

@misc{
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 = "Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.",
publisher = "American Institute of Physics (AIP Publishing)",
journal = "Journal of Chemical Physics",
title = "Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4512"
}

Dahmani, R., Grubišić, S., Đorđević, I., Ben Yaghlane, S., Boughdiri, S., Chambaud, G.,& Hochlaf, M.. (2021). Supporting material for: "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)..
https://hdl.handle.net/21.15107/rcub_cer_4512

Dahmani R, Grubišić S, Đorđević I, Ben Yaghlane S, Boughdiri S, Chambaud G, Hochlaf M. Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption". in Journal of Chemical Physics. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4512 .

Dahmani, Rahma, Grubišić, Sonja, Đorđević, Ivana, Ben Yaghlane, Saida, Boughdiri, S., Chambaud, Gilberte, Hochlaf, Majdi, "Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"" in Journal of Chemical Physics (2021),
https://hdl.handle.net/21.15107/rcub_cer_4512 .

TY  - 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 . .