Recent advances in the development of single atom catalysts for oxygen evolution reaction

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 82, P. 1081 - 1100

Published: Aug. 9, 2024

Language: Английский

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DFT and machine learning studies on a multi-functional single-atom catalyst for enhanced oxygen and hydrogen evolution as well as CO2 reduction reactions

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 80, P. 1075 - 1083

Published: July 19, 2024

Language: Английский

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Elucidating the hydrogen adsorption mechanism in bare and TMs (Ni, Pd and Cd) decorated Al12P12, B12P12 and C24 nanocages for hydrogen storage via DFT study

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 82, P. 1351 - 1371

Published: Aug. 8, 2024

Language: Английский

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Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via first-principles calculations

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 77, P. 906 - 914

Published: June 21, 2024

Language: Английский

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CO2 reduction to CH4: Harnessing Fe1@B12N12 as single atom catalyst for environment restoration

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: 61, P. 106062 - 106062

Published: Feb. 28, 2025

Language: 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, Journal Year: 2025, Volume and Issue: unknown, P. 163327 - 163327

Published: April 1, 2025

Language: Английский

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Unrivaled Single Atom Catalytic Efficiency of Fe@Mg12O12 toward N2 Reduction Reaction (NRR) for NH3 Generation

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(10), P. 105023 - 105023

Published: Aug. 27, 2024

Abstract The quest for efficient and sustainable catalytic processes ammonia synthesis has led to the exploration of transition metal (TM) doped single-atom catalysts (SACs) due their exceptional properties potential overcoming limitations conventional catalysts. This study investigates application iron-doped Mg 12 O nanocage (Fe@Mg ) as a novel SAC nitrogen reduction reaction (NRR), employing density functional theory (DFT) calculations. optimum mechanism pathway NRR been investigated obtained by considering stability different possible intermediates. Our analysis reveals that high spin nature Fe in Fe@Mg can stabilize intermediates facilitating total spin-states Moreover, importance role support is highlighted it stabilizes adsorbed moiety binding crucial. promotes use SACs realization active electrocatalyst NRR, offering new avenues addressing global energy environmental challenges through advancement technologies.

Language: Английский

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Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 169, P. 113014 - 113014

Published: Aug. 23, 2024

Language: Английский

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Organic Electride C6O6Li6: A Potential Support for Transition Metal-Doped Single Atom Catalysis toward Hydrogen Evolution Reaction (HER)

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: unknown, P. 416762 - 416762

Published: Nov. 1, 2024

Language: Английский

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Utilizing the carbon nano-belt (8-CNB) loaded late second-row transition metal (TM) single-atom catalysts for hydrogen and oxygen evolution during water electrolysis

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 187, P. 109139 - 109139

Published: Nov. 25, 2024

Language: Английский

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