Identification of origin of insulating polymer maneuvered photoredox catalysis

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION), Год журнала: 2024, Номер 63, С. 109 - 123

Опубликована: Авг. 1, 2024

Язык: Английский

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Structural Engineering and Operando Characterization of Advanced Catalysts for Electrochemical Nitrogen Reduction Reaction

Nano Energy, Год журнала: 2025, Номер unknown, С. 110693 - 110693

Опубликована: Янв. 1, 2025

Язык: Английский

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High-throughput screening of axially bonded dual atom catalysts for enhanced electrocatalytic reactions: The effect of van der Waals interaction

Journal of Material Science and Technology, Год журнала: 2024, Номер unknown

Опубликована: Сен. 1, 2024

Язык: Английский

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Investigating the adsorption and sensing of H2S, SO2, NO, and NO2 on transition metal atom doped C7N3 using DFT

Computational and Theoretical Chemistry, Год журнала: 2025, Номер 1244, С. 115074 - 115074

Опубликована: Янв. 7, 2025

Язык: Английский

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Single-atom catalyst anchoring on 8-16-4-graphyne nanosheet: An efficient electrocatalyst for overall water splitting

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 109, С. 424 - 435

Опубликована: Фев. 12, 2025

Язык: Английский

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The role of extremely low-dimensional carbon materials in the design of sustainable catalysts for water splitting

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 160981 - 160981

Опубликована: Фев. 1, 2025

Язык: Английский

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Design principles of non-noble metal catalysts for high-performance rechargeable Zn-air batteries

Energy storage materials, Год журнала: 2025, Номер unknown, С. 104155 - 104155

Опубликована: Март 1, 2025

Язык: Английский

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Engineering TM–N₂@C₁₅N₅S₃H₅-Based Covalent-Organic Frameworks for Enhanced Water-Splitting and Oxygen Reduction Reactions: A Constant Potential and Feature Coevaluation Approach

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 11, 2025

The development of highly active metal-based single-atom catalysts (SACs) is crucial for energy conversion and storage, offering optimized atom utilization high catalytic activity, with bifunctional SACs hydrogen evolution (HER) oxygen evolution/reduction (OER/ORR) reactions providing greater efficiency cost-effectiveness than monofunctional catalysts, making them scientifically economically valuable. By integrating density functional theory machine learning methods, we systematically evaluated the potential TM–N2@C15N5S3H5 monolayers as efficient HER/OER/ORR revealing that 27 TM atoms remain stable on N2@C15N5S3H5 a TM–N2 coordination environment. Rh–N2@C15N5S3H5 outperforms Pt in HER, while drives both HER OER, Ni–N2@C15N5S3H5 catalyzes OER ORR, catalysts. Comparative activity analysis reveals Ni-d orbitals interact O-p orbitals, pairing up electrons from antibonding states into downward bonding thus fitting OH* adsorption enhancing performance. We further examined pH applied effects OER/ORR performance monolayers, show enhanced acidic conditions, excelling ORR under alkaline conditions conditions. Moreover, techniques were to explore correlation between range structural atomic properties.

Язык: Английский

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Auxetic γ-SnO monolayer as a high-performance catalyst for light-driven water splitting and oxygen reduction: Unveiling screening descriptors via machine learning-assisted dimensionality reduction strategy

Journal of Power Sources, Год журнала: 2025, Номер 641, С. 236811 - 236811

Опубликована: Март 22, 2025

Язык: Английский

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Orbital hybridizations in single-atom catalysts for electrocatalysis

Science Bulletin, Год журнала: 2025, Номер unknown

Опубликована: Апрель 1, 2025

Язык: Английский

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