DFT study of alkaline earth metals NaXH₃ (X = Be, Mg, Ca, Sr) for hydrogen storage capacity

RSC Advances, Journal Year: 2025, Volume and Issue: 15(1), P. 337 - 347

Published: Jan. 1, 2025

We use DFT to investigate the structural, formation energy, hydrogen storage, electronics, thermoelectric and elastic properties of NaXH 3 (X = Be, Mg, Ca, Sr) hydrides as potential storage materials.

Language: Английский

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A Covalent Organic Framework as Photocatalyst for Smart Conversion Between Photooxidation and Photoreduction and H₂O₂ Production in Full pH Environment

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 7, 2025

Abstract Developing multifunctional photocatalysts with intelligent self‐adjusting is of great significance in the photocatalytic process. Herein, a smart covalent organic framework (Por‐HQ‐COF) phenol‐quinone conversion structure pH changes constructed for photooxidation, photoreduction, and H 2 O production. As photocatalyst, Por‐HQ‐COF can convert into Por‐BQ‐COF intelligently trigger including solution pH, vice versa. The reconstruction not only significantly alters morphologies specific surface areas COF, but also leads to an entirely change band energy charge distribution influence photoelectric properties. result, under acidic conditions, converts automatically photoreduce high concentration Cr(VI) Cr(III) efficiently. Under neutral superoxide anions (·O − ) initiate accelerate photooxidation degrade high‐concentration TC. alkaline Por‐BQ‐COF, effectively photosynthesize (1525 µmol h −1 g at λ > 420 nm) absence any sacrificial reagents, reveal strong alkalinity lower barrier hydrogen extraction from clarify active sites This work provides new strategy developing fulfill application across full environment.

Language: Английский

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First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applications

Optical and Quantum Electronics, Journal Year: 2023, Volume and Issue: 55(10)

Published: July 18, 2023

Language: Английский

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4D printing light-driven actuator with lignin photothermal conversion module

International Journal of Biological Macromolecules, Journal Year: 2023, Volume and Issue: 253, P. 126562 - 126562

Published: Aug. 30, 2023

Language: Английский

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Enhanced and selective uranium extraction onto electrospun nanofibers by regulating the functional groups and photothermal conversion performance

Chemical Engineering Journal, Journal Year: 2023, Volume and Issue: 480, P. 148108 - 148108

Published: Dec. 17, 2023

Language: Английский

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Novel multiple solitons, their bifurcations and high order breathers for the novel extended Vakhnenko–Parkes equation

Results in Physics, Journal Year: 2023, Volume and Issue: 54, P. 107038 - 107038

Published: Oct. 5, 2023

This paper presents a rigorous exploration of the extended Vakhnenko–Parkes–Equation (eVPE), unveiling rich tapestry multi solitons, bifurcations, and high-order breathers. Notably, it achieves an impressive feat by deriving solitons up to sixth order breathers third order, pushing boundaries equation’s solutions. These intricate solutions are not only derived but also vividly brought life through numerical visualizations, underscoring profound implications our work. Through insightful discussions, manuscript effectively underscores significance these findings, opening new avenues for understanding nonlinear dynamics their applications across various scientific domains.

Language: Английский

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Interfacial N-Ti bond modulated COFs-TiO2 type-II heterojunctions with directional charge transfer for efficient photocatalytic uranium reduction

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 341, P. 126888 - 126888

Published: Feb. 29, 2024

Language: Английский

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Novel preparation of Sb2O3:Ag/Si solar cell fabricated utilising thermal evaporation method: studies on structural, morphology microstructural, topographic imaging, optical, and electrical properties for photovoltaic cell based electronic device applications

Applied Physics A, Journal Year: 2024, Volume and Issue: 130(2)

Published: Jan. 8, 2024

Language: Английский

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Donor–Acceptor-Conjugated Porous Polymer for Photopromoted N–H Formylation of Secondary Amines: Efficient In Situ N-Heterocyclic Carbene Catalysis in Radical Manner

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(6), P. 3889 - 3899

Published: Feb. 26, 2024

The photogenerated reactive oxygen species (ROSs) in N-heterocyclic carbene (NHC)-based heterogeneous photocatalysis hold promise for addressing the challenge of fostering Breslow-derived radicals. In this study, two conjugated porous polymers (CPPs), namely, Im-PCPP-1 and Im-PCPP-2, decorated with donor–acceptor-type porphyrin imidazole/imidazolium moieties, are synthesized via Suzuki–Miyaura coupling reaction. Importantly, ionization imidazole monomer effectively tunes push–pull effect D–A building blocks band structure Im-PCPPs. On basis, Im-PCPP-2 ionized imidazolium exhibits good catalytic activity toward oxidative N-formylation diverse secondary amines through cooperation photoredox situ NHC catalysis a radical manner, where acetaldehyde serves as carbon source formylation. Experimental calculation results suggest that multiple ROS play crucial roles: hydroxide OH– base to generate NHC; hydroxyl ·OH hydrogen atom transfer abstractors produce aza-Breslow-derived radicals partners cross-coupling; singlet 1O2 oxidant convert into cyclic peroxide. It is noteworthy photochemical process has achieved efficient conversion its derivatives high-value-added N-formamides.

Language: Английский

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Modulating conjugated microporous polymers via molecular isomerism engineering for photoenhanced extraction of uranium from rare earth wastewater

Cell Reports Sustainability, Journal Year: 2024, Volume and Issue: 1(4), P. 100058 - 100058

Published: March 26, 2024

When designing new conjugated microporous polymers (CMPs), major efforts are typically focused on selecting specific linkages and variations of building blocks to control their terminal structure function. However, the constitutional isomerism CMPs has seldom been considered so far as a crucial aspect. Herein, we successfully synthesize pair isomeric CMPs, named DBP-TEP (with phenanthrenequinone units) DBQ-TEP anthraquinone units). Benefiting from construction extended D-π-A skeleton, our characterized by low band gaps high charge transport efficiency, thus remarkably enhancing uranium photoreduction performance. Interestingly, experiment results show that adsorption capacity is 1.5 times under light irradiation. Additionally, both experiments in real-life theoretical calculations prove phenanthrenonequinone unit does have profound effect photocatalytic activity, which predominantly attributed stronger electronic push-pull system higher π-conjugated DBP-TEP.

Language: Английский

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