On the Diffusion of Ionic Liquids in ILs@ZIF-8 Composite Materials: A Density Functional Theory Study

Molecules, Journal Year: 2024, Volume and Issue: 29(8), P. 1697 - 1697

Published: April 9, 2024

Recently, composite materials consisting of ionic liquids (ILs) and metal–organic frameworks (MOFs) have attracted a great deal attention due to their fantastic properties. Many theoretical studies been performed on special structures gas separation applications. Yet, the mechanism for diffusion ILs inside MOF channels still remains unclear. Here, DFT calculations (e.g., rigid relaxed potential energy surface, PES, scan) together with frontier orbital analysis, natural charge decomposition analysis were investigate behavior typical IL, [C4mim][PF6], into ZIF-8 SOD cage. The PES profiles indicate that it is quite difficult cation [C4min]+ diffuse cage through pristine pores because large imidazole steric hindrance, which results in barrier ca. 40 kcal·mol−1 at least. Interestingly, reveals successful could be obtained by thermal contributions, enlarge pore size swing effects higher temperatures. For example, both [C4mim]+ [PF6]− easily channel when was increased 6.9 Å. Subsequently, electronic structure analyses reveal main interactions between or are repulsion interactions. Finally, amounts [C4mim][PF6] investigated, show two pairs per most stable terms interaction energies structural changes. With these findings, we propose high-temperature technique employed during synthesis IL@MOF membranes, enrich family members industrial

Language: Английский

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Removal of Cr(VI) from electroplating wastewater by CoNi-LDH@NHCS electrode and its electrocatalytic ammonia production

Journal of Water Process Engineering, Journal Year: 2024, Volume and Issue: 68, P. 106471 - 106471

Published: Nov. 11, 2024

Language: Английский

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A tetrahedral zinc(II) coordination polymer: Synthesis, characterisation, and application in ascorbic Acid fluorescence sensing

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140530 - 140530

Published: Nov. 3, 2024

Language: Английский

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Highly Efficient and Stable Capacitive Deionization Based on a Flower‐Like Conjugated Polymer with Double Active‐Sites

Energy & environment materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 28, 2024

Hybrid capacitive deionization (HCDI) shows promise for desalinating brackish and saline water by utilizing the pseudocapacitive properties of faradaic electrodes. Organic materials, with their low environmental impact adaptable structures, are attractive this application. However, scarcity active sites tendency to dissolve in water‐based solutions remain significant challenges. Herein, we synthesized a polynaphthalenequinoneimine (PCON) polymer stable long‐range ordered framework rough three‐dimensional floral surface morphology, along high‐density provided C=O C=N functional groups, enabling efficient redox reactions achieving high Na + capture capability. The PCON showcases outstanding electroadsorption characteristics notable structural robustness, attaining an impressive specific capacitance 500.45 F g −1 at 1 A maintaining 86.1% its original following 5000 charge–discharge cycles. Benefiting from superior polymer, have developed HCDI system that not only exhibits exceptional salt removal capacity 100.8 mg remarkable rapid average rate 3.36 min but also maintains 97% initial desalination after 50 cycles, thereby distinguishing itself field state‐of‐the‐art technologies comprehensive performance significantly surpasses reported organic materials. Prospectively, synthesis paradigm double active‐sites may be extrapolated other electrodes, heralding new avenues design high‐performance systems.

Language: Английский

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Development of luminescent zinc coordination polymers: Synthesis, characterization and applications for sensing of dopamine and ferric ions

Microchemical Journal, Journal Year: 2024, Volume and Issue: unknown, P. 112300 - 112300

Published: Nov. 1, 2024

Language: Английский

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