Designing the bimetallic catalysts by the adsorption strength of metal atoms for efficient oxygen reduction: A density functional theory study

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 68, С. 1153 - 1162

Опубликована: Май 1, 2024

Язык: Английский

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Ternary nanostructured materials: Properties and their applications as oxygen reduction catalysts in fuel cells

Molecular Catalysis, Год журнала: 2025, Номер 574, С. 114861 - 114861

Опубликована: Янв. 22, 2025

Язык: Английский

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Pyrolytic Transformation of Zn-TAL Metal–Organic Framework into Hollow Zn–N–C Spheres for Improved Oxygen Reduction Reaction Catalysis

ACS Omega, Год журнала: 2025, Номер 10(15), С. 15280 - 15291

Опубликована: Апрель 12, 2025

Metal-organic frameworks (MOFs) are promising precursors for creating metal-nitrogen-carbon (M-N-C) electrocatalysts with high performance, though maintaining their structure during pyrolysis is challenging. This study examines the transformation of a Zn-based MOF into an M-N-C electrocatalyst, focusing on preservation carbon framework and prevention Zn aggregation pyrolysis. A highly porous Zn-N-C electrocatalyst derived from Zn-TAL (where TAL stands TalTech-UniTartu Alliance Laboratory) was synthesized via optimized pyrolysis, yielding notable electrocatalytic activity toward oxygen reduction reaction (ORR). Scanning electron microscopy (SEM) X-ray diffraction spectroscopy (XRD) analyses confirmed that preserved its integrity remained free metal aggregates, even at elevated temperatures. Rotating disc electrode (RDE) tests in alkaline solution showed demonstrated ORR par commercial Pt/C electrocatalysts. In anion-exchange membrane fuel cell (AEMFC), material pyrolyzed 1000 °C exhibited peak power density 553 mW cm-2 60 °C. work demonstrates excellent precursor forming hollow structures, making it high-performance Pt-free cells.

Язык: Английский

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Effect of heat treatment on improving OER activity of NiFeOOH based aerogels: A combined experimental and theoretical study

Molecular Catalysis, Год журнала: 2024, Номер 561, С. 114164 - 114164

Опубликована: Май 1, 2024

Язык: Английский

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Theoretical insights into the activity of the N doped graphene quantum dots for oxygen reduction reaction as a function of the shape and edge terminations

Molecular Catalysis, Год журнала: 2024, Номер 563, С. 114243 - 114243

Опубликована: Июнь 1, 2024

We have investigated the possible activity of N-doped graphene quantum dots (N-GQD) toward oxygen reduction reaction (ORR) using density functional theory (DFT) method. The effect shape (triangular (N-GQDT), rhombohedral (N-GQDR) and hexagonal (N-GQDH)), connected both with zigzag (zz) armchair (ac) edge terminations GQD location N atom across sheets are investigated. part studied N-GQDTac, GQDRac, N-GQDHac N-GQDHzz structures improves significantly compared to similar pristine structures. On other hand, no matter on in N-GQDTzz N-GQDRzz, their gets worsen, when or four N-GQDTac N-GQDRac most locations N, that generates active sites. CN bond breaking takes place triangular shapes (N-GQDTzz N-GQDTac) adsorption place. These bonds less likely regenerate new sites created. site created represents a generated is highly inactive.

Язык: Английский

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Density Functional Theory Study on the Electrocatalytic Performance of Defected Monolayer Vanadium Diselenide for Oxygen Evolution and Reduction Reactions

Surface Science, Год журнала: 2024, Номер unknown, С. 122669 - 122669

Опубликована: Дек. 1, 2024

Язык: Английский

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