Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
Authors
Dahmani, RahmaGrubišić, Sonja
Đorđević, Ivana
Ben Yaghlane, Saida
Boughdiri, S.
Chambaud, Gilberte
Hochlaf, Majdi
Dataset (Published version)
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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.
Keywords:
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 compoundsSource:
Journal of Chemical Physics, 2021Publisher:
- American Institute of Physics (AIP Publishing)
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
- COST Action CA17120 Chemobrionics (CBrio) of the European Community
Note:
- Supplementary material for: J. Chem. Phys. 154, 024303 (2021); doi: https://dx.doi.org/10.1063/5.0037594
- Published version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/4511
Related info:
- Referenced by
https://dx.doi.org/10.1063/5.0037594 - Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/4511
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IHTMTY - 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 .