DFT Screening of Single Atom Catalysts in van der Waals Gap of Ti3C2Tx MXenes for Enhanced Hydrogen Reduction Reaction

Journal of Physics and Chemistry of Solids, Год журнала: 2025, Номер unknown, С. 112635 - 112635

Опубликована: Фев. 1, 2025

Язык: Английский

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Unraveling active ensembles consisting of clusters and single atoms for oxygen reduction: a synergy of machine learning and DFT calculations

Inorganic Chemistry Frontiers, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Combining ML and DFT, we screened 1521 candidates to identify 24 active ORR catalysts. Key metal features correlate with η , enabling efficient optimization. Pt 3 Ni-CoNC, Ni-ZnNC, V-ZnNC, Mo-CoNC show high activity durability.

Язык: Английский

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NiCoP-stabilized single atoms for efficient hydrogen evolution: A first-principles study

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 120, С. 137 - 145

Опубликована: Март 27, 2025

Язык: Английский

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Molecular Machine-Inspired design of Axial and Bivalent Dual-Atom catalysts for enhanced oxygen Evolution/Reduction reactions within van der Waals gap

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 163327 - 163327

Опубликована: Апрель 1, 2025

Язык: Английский

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High-throughput Screening of Mechanically Interlocked Catenane Metal Complexes for Enhanced Electrocatalytic Activity

Journal of Materials Chemistry A, Год журнала: 2024, Номер 12(48), С. 33948 - 33957

Опубликована: Янв. 1, 2024

Metal complexes have been thoroughly studied for various electrochemical reactions.

Язык: Английский

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Theoretical insights into the essential role of weak interactions in the electrocatalytic reduction of nitrobenzene: Ag-anchored graphene electrode

Chemical Physics, Год журнала: 2024, Номер 589, С. 112513 - 112513

Опубликована: Ноя. 12, 2024

Язык: Английский

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