Structural single and multiple molecular adsorption of CO 2 and H 2 O in zeolitic imidazolate framework (ZIF) crystals

Timón, Vicente; Senent, María Luisa; Hochlaf, M.

doi:10.1016/j.micromeso.2015.06.035

Cited by 29 publications

(9 citation statements)

References 47 publications

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“…Moreover, stereodynamical and orientation effects are expected to occur if CO 2 is present in a confined nanopore environment. The present work might help in providing insight into the behavior of CO 2 within ZIF cavities and the site selectivities described recently by Hochlaf and co‐workers through their DFT investigations on the structural and adsorption properties of CO 2 in ZIF crystals . For instance, we showed that the interaction between CO 2 and ZIF‐1 or ZIF‐6 is a σ‐type C−H⋅⋅⋅O H‐bond, as the nitrogen atoms are involved in the ZIF structure.…”

Section: Resultssupporting

confidence: 67%

Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

et al. 2016

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Using first-principles methodologies, the equilibrium structures and the relative stability of CO2 @[Zn(q+) Im] (where q=0, 1, 2; Im=imidazole) complexes are studied to understand the nature of the interactions between the CO2 and Zn(q+) -imidazole entities. These complexes are considered as prototype models mimicking the interactions of CO2 with these subunits of zeolitic imidazolate frameworks or Zn enzymes. These computations are performed using both ab initio calculations and density functional theory. Dispersion effects accounting for long-range interactions are considered. Solvent (water) effects were also considered using a polarizable continuum model approach. Natural bond orbital, charge, frontier orbital and vibrational analyses clearly reveal the occurrence of charge transfer through covalent and noncovalent interactions. Moreover, it is found that CO2 can adsorb through more favorable π-type stacking as well as σ-type hydrogen-bonding interactions. The inter-monomer interaction potentials show a significant anisotropy that might induce CO2 orientation and site-selectivity effects in porous materials and in active sites of Zn enzymes. Hence, this study provides valuable information about how CO2 adsorption takes place at the microscopic level within zeolitic imidazolate frameworks and biomolecules. These findings might help in understanding the role of such complexes in chemistry, biology and material science for further development of new materials and industrial applications.

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Section: Resultssupporting

confidence: 67%

Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

et al. 2016

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“…In humid atmospheres, the efficiency of imidazoles for CO 2 capture is predicted to decrease. This behavior has been also predicted using solid state simulation methods in our previous paper [20].…”

Section: Interaction Of the Imidazole With Various Greenhouse Effect supporting

confidence: 72%

“…Thus, in gas phase, the attachment of the gas molecules occurs through the N1 atom, whereas in solid phase, the approach to the NH group is obliged by the presence of a metal ion connected to N1 [20]. However, for the complex containing N 2 , CH 4 or NH 3 , the most stable structure is I2 for both gas and solid phases.…”

Section: Interaction Of the Imidazole With Various Greenhouse Effect mentioning

confidence: 99%

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Influence of the functionalization of imidazole on its CO 2 uptake efficiency. A theoretical contribution

Salah

Marakchi

Dalbouha

et al. 2015

Computational and Theoretical Chemistry

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“…CO2 is mostly found on the cage's inner surface due to single and multipoint interactions in a ZIFn cage (n = 1, 4, 6). Here with highly accessible surfaces, such as ZIF6, their adsorption is the most intense [53]. Both ZIF-7 and ZIF-94, both of which have topologies with smaller holes than their counterparts (ZIF-11 and 93, respectively), display bigger adsorptions than their counterparts.…”

Section: Co2 Adsorptionmentioning

confidence: 99%

Utilization of ZIF based nanomaterials for clean environment purposes

Neogi¹,

Choudhury²,

Nipu³

et al. 2022

Proceedings of International Exchange and Innovation Conference on Engineering &Amp; Sciences (IEICES)

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The ZIF and the plethora of nanocomposites of varying types of it are capable to the protection of the natural environment. By utilizing several processes known as adsorption, photocatalysis, oxidation, antibacterial activity, ZIF can be utilized in fuel purification, removal of heavy metal from water, managing nuclear waste, desulfarizations, adsorption of different toxic gases, and dye degradation. For these, ZIFs become important in the case of cleaning environment. By using adsorption, these have the capacity to separate gases from environment that are toxic. By oxidation, ZIF can do oxidative desulfarizations, which make ZIF efficient in cleaning environment by removing sulfur. ZIF can degrade dyes through photocatalysis which is useful in industrial water purification. As ZIFs are hydrophobic, removing halogens and rhodamine B from water is possible by utilizing ZIFs. The use of ZIF-based nanomaterials in clean environment purposes is the principal focus of our research.

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Structural single and multiple molecular adsorption of CO 2 and H 2 O in zeolitic imidazolate framework (ZIF) crystals

Cited by 29 publications

References 47 publications

Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

Influence of the functionalization of imidazole on its CO 2 uptake efficiency. A theoretical contribution

Utilization of ZIF based nanomaterials for clean environment purposes

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Structural single and multiple molecular adsorption of CO 2 and H 2 O in zeolitic imidazolate framework (ZIF) crystals

Cited by 29 publications

References 47 publications

Ab Initio and DFT Studies on CO2 Interacting with Znq+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

Ab Initio and DFT Studies on CO2 Interacting with Znq+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

Influence of the functionalization of imidazole on its CO 2 uptake efficiency. A theoretical contribution

Utilization of ZIF based nanomaterials for clean environment purposes

Contact Info

Product

Resources

About

Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models

Ab Initio and DFT Studies on CO₂ Interacting with Zn^q+–Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ‐ or π‐Type Models