Π‐Skeleton Tailoring of Olefin‐Linked Covalent Organic Frameworks Achieving Low Exciton Binding Energy for Photo‐Enhanced Uranium Extraction from Seawater

Advanced Functional Materials, Journal Year: 2023, Volume and Issue: 34(1)

Published: Sept. 21, 2023

Abstract Adsorption‐photocatalysis technology based on covalent organic frameworks (COFs) offers an alternative method for advancing the field of uranium extraction from seawater. When determining photocatalytic activity COFs, binding energy excitons ( E b ) functions is decisive factor. Nevertheless, majority reported COFs have a large , which seriously restricts their application in photocatalysis. Using practical π‐skeleton engineering strategy, current study synthesizes three donor‐acceptor olefin‐linked containing amidoxime units effort to minimize . Theoretical and experimental results reveal that construction planar continuous π ‐electron delocalization channels can significantly reduce promote separation electron‐hole pairs, thereby enhancing activities. Moreover, TTh‐COF‐AO with ‐skeleton donor reduced, exhibits substantially smaller (38.4 meV). Under visible light irradiation, high photo‐enhanced capacity 10.24 mg g −1 achieved natural seawater without addition sacrificial reagents, superior been date. This study, therefore, paves way development tailored, efficient photocatalysts

Language: Английский

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Recent progress of radionuclides separation by porous materials

Science China Chemistry, Journal Year: 2024, Volume and Issue: 67(11), P. 3515 - 3577

Published: Sept. 26, 2024

Language: Английский

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The emergence of density functional theory for supercapacitors: Recent progress and advances

Journal of Energy Storage, Journal Year: 2023, Volume and Issue: 73, P. 109100 - 109100

Published: Oct. 12, 2023

Language: Английский

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Molecular‐Level Regulation Strategies Toward Efficient Charge Separation in Donor−Acceptor Type Conjugated Polymers for Boosted Energy‐Related Photocatalysis

Advanced Energy Materials, Journal Year: 2023, Volume and Issue: 14(5)

Published: Dec. 11, 2023

Abstract The development of efficient photocatalysts for artificial photocatalytic energy conversion is an intriguing strategy. Promisingly, conjugated polymers (CPs) have been actively investigated as alternatives to traditional inorganic semiconductors photocatalysis due their molecularly tunable optoelectronic properties, thus providing a great platform molecular design. Incorporating donor (D) and acceptor (A) units into the backbone CPs ensures adequate D−A interface, which essential facilitating charge separation. This approach also allows bandgaps leading significant progress in conversions recent years. Here, fundamentals D–A type are initially outlined, followed by advanced experimental methods density functional theory (DFT) calculations investigating carrier dynamics. Then, detailed exposition synthetic strategies carried out. Their extensive applications diverse energy‐related conversions, such hydrogen evolution, oxygen overall water splitting, CO 2 reduction, N H O evolution comprehensively presented. review provides new comprehensive insights molecular‐level design catalysts boosted conversion, expected further advance photocatalysis.

Language: Английский

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Integrating Uranyl-Affinity “Hooks” into Conjugated Polymers Achieving Giant Built-in Electric Field for Boosting Photocatalytic Uranium Extraction from Seawater

Macromolecules, Journal Year: 2024, Volume and Issue: 57(12), P. 5679 - 5690

Published: June 10, 2024

Language: Английский

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Unveiling the exciton dissociation dynamics steered by built-in electric fields in conjugated microporous polymers for photoreduction of uranium (VI) from seawater

Journal of Colloid and Interface Science, Journal Year: 2024, Volume and Issue: 662, P. 377 - 390

Published: Feb. 9, 2024

Language: Английский

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A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)

Journal of Physics and Chemistry of Solids, Journal Year: 2023, Volume and Issue: 186, P. 111801 - 111801

Published: Nov. 24, 2023

Language: Английский

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Investigation of the structural, electronic, mechanical, and optical properties of NaXCl₃ (X = Be, Mg) using density functional theory

RSC Advances, Journal Year: 2023, Volume and Issue: 13(41), P. 28395 - 28406

Published: Jan. 1, 2023

In our pursuit of enhancing material performance, focus is centered on the investigation sodium-based halide perovskites, specifically NaXCl3 (where X = Be & Mg). We are utilizing first-principles methods based density functional theory (DFT) to delve into these materials' properties and potential improvements. This executed using WIEN2K code, aiming uncover a deeper understanding enhancements. this study, we utilize Full Potential Linear Augmented Plane Wave (FP-LAPW) approach analyze structural, mechanical, electronic, optical cubic perovskite materials (X Be, employ Birch-Murnaghan fitting curve assess structural stability compounds, in each case, compound demonstrates its optimal or ground state. The existence real frequencies serves as confirmation phonon for both compounds. To determine elastic characteristics, IRelast Package used. involves calculating constants, which that compounds have anisotropic, ductile demonstrate mechanical stability. investigate electronic by analyzing states band structure. Both exhibit an indirect gap energy 4.15 eV NaBeCl3 4.16 NaMgCl3. total partial gain insight contributions different Furthermore, including dielectric function, absorption coefficient, refractive index, reflectivity, investigated across spectrum ranging from 0 15 eV. These findings can offer comprehensive development advanced devices with improved efficiency enhanced capabilities. they capacity inspire experimental researchers further field subsequent explorations.

Language: Английский

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Pyrene-based porous organic materials for visible light photocatalysis

Coordination Chemistry Reviews, Journal Year: 2024, Volume and Issue: 513, P. 215902 - 215902

Published: May 4, 2024

Language: Английский

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DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X=In, La, Sc, Y) double perovskite compounds

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: 324, P. 129683 - 129683

Published: July 9, 2024

Language: Английский

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