Allethrin and tetramethrin molecular adsorption on novel phosphoaluminane nanosheet based on first-principles investigation

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 855, P. 141563 - 141563

Published: Aug. 23, 2024

Language: Английский

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Adsorption properties of β-antimonene towards dioxane vapours – A first-principles study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1239, P. 114778 - 114778

Published: July 20, 2024

Language: Английский

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A Density Functional Theory (DFT) Modeling Study of NO Reduction by CO over Graphene-Supported Single-Atom Ni Catalysts in the Presence of CO₂, SO₂, O₂, and H₂O

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 14, 2025

The mechanisms of NO reduction by CO over nitrogen-doped graphene (N-graphene)-supported single-atom Ni catalysts in the presence O2, H2O, CO2, and SO2 have been studied via density functional theory (DFT) modeling. catalyst is represented a single atom bonded to four N atoms on N-graphene. Several alternative reaction pathways, including adsorption site, direct CO, decomposition N2O followed N2, formation active oxygen radical O*, O* were hypothesized energy barrier corresponding each steps was calculated using DFT. most probable pathway found be that adsorbed site decomposes Langmuir-Hinshelwood mechanism form subsequently leaving an (O*) surface, which then reduced CO. large results strong resistance SO2, water vapor. activation N2 larger than those illustrating step rate-controlling step.

Language: Английский

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Adhesion and Transparency Enhancement between Flexible Polyimide-PDMS Copolymerized Film and Copper Foil for LED Transparent Screen

Polymers, Journal Year: 2024, Volume and Issue: 16(11), P. 1591 - 1591

Published: June 4, 2024

With the increasing demand for innovative electronic products, LED transparent screens are gradually entering public eye. Polyimide (PI) materials combine high temperature resistance and transparency, which can be used to prepare flexible copper-clad laminate substrates. The physical chemical properties of PI differ from copper, such as their thermal expansion coefficients (CTEs), surface energy, etc. These differences affect formation stability interface between copper films, resulting in a short life screens. To enhance PI-copper interfacial adhesion, aminopropyl-terminated polydimethylsiloxane (PDMS) increase adhesive ability. Two diamine monomers with trifluoromethyl structure sulfone group were selected this research. Bisphenol type A diether dianhydride is monomer. All three above have non−coplanar structures structural units. adhesion optical improved synthesized films foil. containing PDMS 0, 1, 3, 5 wt% analyzed using UV spectroscopy. transmittance PI-1/3%, PI-1/5%, PI-2/3%, PI-2/5% all more than 80% at 450 nm. Meanwhile, Td 5% 10% heat loss Tg temperatures decreased PDMS. peel foil was measured 180° assay. effect addition on analyzed. PIs-3% had greatest peeling intensities 0.98 N/mm 0.85 N/mm.

Language: Английский

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Mechanistic study of the competition between carbon dioxide reduction and hydrogen evolution reaction and selectivity tuning via loading single-atom catalysts on graphitic carbon nitride

Nanoscale, Journal Year: 2024, Volume and Issue: 16(34), P. 16015 - 16025

Published: Jan. 1, 2024

We computationally screened metal-single-atom catalysts (M-SAC) on carbon nitride for selective CO 2 reduction. NiCN significantly lowered the rate-determining potential conversion to formic acid via *OCHO key intermediate.

Language: Английский

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Machine learning models for easily obtainable descriptors of the electrocatalytic properties of Ag–Pd–Ir nanoalloys toward the formate oxidation reaction

Nanoscale, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

By training the overpotential dataset of Ag–Pd–Ir nanocatalysts using machine learning models, untrained formate oxidation reaction catalyst is predicted K-nearest neighbors model, screening best candidate catalysts.

Language: Английский

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Evaluating the efficiency of environmentally friendly magnetic photocatalyst for the treatment of industrial effluents containing dye pollutants

Applied Water Science, Journal Year: 2025, Volume and Issue: 15(2)

Published: Jan. 27, 2025

Language: Английский

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Nearly 100% CO Selectivity for CO₂ Reduction via Synergistic Engineering of Heteronuclear CuCo Dual Atoms

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: April 3, 2025

Monatomic catalysts demonstrate exceptional activity in CO2 hydrogenation for mitigating the greenhouse effect and achieving carbon neutrality goals. However, single-atom are limited by having only one type of active site, resulting unsatisfactory selectivity. In this work, a heteronuclear dual-atom catalyst (CuCoDA) is successfully synthesized using dual-anchoring method applied to hydrogenation. The synergistic between Cu Co atoms results remarkable CO selectivity 99.1%, with conversion rate 28.1%. experimental theoretical calculations that incorporation into monatomic enhances adsorption H2 on CuCoDA surface throughout reaction, thereby significantly promoting conversion. Simultaneously, cooperative minimizes CO* inhibits formation *CHO (a key intermediate methane generation), which suppresses further CO2. This an extremely high CO. study provides general strategy constructing dual-heteronuclear incorporating multiple metal species highlights critical importance interactions adjacent single development advanced catalysts.

Language: Английский

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High selectivity and abundant active sites in atomically dispersed TM2C12 monolayer for CO2 reduction

Fuel Processing Technology, Journal Year: 2024, Volume and Issue: 261, P. 108106 - 108106

Published: July 12, 2024

Language: Английский

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Adsorption and sensing of SF6 decomposition gas molecules by Ni-InN monolayer: A first-principles study

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 188, P. 109137 - 109137

Published: Dec. 1, 2024

Language: Английский

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