Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting

Nano Convergence, Journal Year: 2025, Volume and Issue: 12(1)

Published: Jan. 24, 2025

Abstract Electrochemical water splitting, which encompasses the hydrogen evolution reaction (HER) and oxygen (OER), offers a promising route for sustainable production. The development of efficient cost-effective electrocatalysts is crucial advancing this technology, especially given reliance on expensive transition metals, such as Pt Ir, in traditional catalysts. This review highlights recent advances design optimization electrocatalysts, focusing density functional theory (DFT) key tool understanding improving catalytic performance HER OER. We begin by exploring DFT-based approaches evaluating activity under both acidic alkaline conditions. then shifts to material-oriented perspective, showcasing catalyst materials theoretical strategies employed enhance their performance. In addition, we discuss scaling relationships that exist between binding energies electronic structures through use charge-density analysis d -band theory. Advanced concepts, effects adsorbate coverage, solvation, applied potential behavior, are also discussed. finally focus integrating machine learning (ML) with DFT enable high-throughput screening accelerate discovery novel water-splitting comprehensive underscores pivotal role plays electrocatalyst its shaping future Graphical

Language: Английский

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Double‐Walled Tubular Heusler‐Type Platinum–Ruthenium Phosphide as All‐pH Hydrogen Evolution Reaction Catalyst Outperforming Platinum and Ruthenium

Advanced Energy Materials, Journal Year: 2024, Volume and Issue: 14(12)

Published: Feb. 2, 2024

Abstract Nanostructured ionic compounds have driven major technological advancements in displays, photovoltaics, and catalysis. Current research focuses on refining the chemical composition of such compounds. In this study, a strategy for creating stoichiometrically well‐defined nanoscale multiple‐cation systems, where atomically precise structure maximizes synergistic cooperation between cations at atomic scale is reported. The unprecedented construction Heusler‐type PtRuP 2 double‐walled nanotubes through sequential anion/cation exchange reactions demonstrated. catalyst exhibits record‐high catalytic performance durability hydrogen evolution reaction (HER) alkaline electrolytes anion‐exchange membrane water electrolyzers. investigations highlight crucial role Pt/Ru dual centers, providing multiple active sites that accelerate HER kinetics within single phosphide material, operation H O activation/dissociation Ru production adjacent Pt sites. These findings open new avenues optimizing compound‐based electrocatalysts, offering platinum‐metal alternatives acidic media.

Language: Английский

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Scaling Up Stability: Navigating from Lab Insights to Robust Oxygen Evolution Electrocatalysts for Industrial Water Electrolysis

Advanced Energy Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 29, 2024

Abstract In the pursuit of sustainable hydrogen production via water electrolysis, paramount importance electrocatalyst stability emerges as a defining factor for long‐term industrial viability. A thorough understanding and enhancement not only ensure extended catalyst lifetimes but also pave way consistent efficient generation. This review focuses on pivotal role in determining practical viability oxygen evolution electrocatalysts (OECs) large‐scale applications electrolysis production. The paper explores over initial activity, citing examples hypothetical scenarios. First, figures merits evaluation are explained along with available benchmarking protocols evaluation. Further, text delves into various strategies that can enhance which include self‐healing/regeneration pathway, reaction (OER) mechanism optimization to achieve highly stable OER stabilization active metals atoms within inhibit dissolution forward application. interplay stability, cost is suit application electrocatalyst. Lastly, it outlines challenges, prospects, future directions, presenting guide advancing OECs generation landscape.

Language: Английский

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Crystalline Ru-Decorated MOF-Derived Amorphous CoMo-LDH Nanosheet Arrays as Bifunctional Catalysts for Overall Natural Seawater Electrolysis

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 24, 2024

The construction of an amorphous/crystalline heterostructure MOF-derived electrocatalysts offers intriguing pathway to improve hydrogen production efficiency, but it has received little attention. Here, we report crystalline Ru-decorated amorphous CoMo-LDH nanosheet arrays as highly active and robust bifunctional for natural seawater electrolysis. Benefiting from the abundant interfaces, Ru-CoMo-LDH catalyst exhibits excellent activity toward OER under fresh seawater, in particular; requires only 257 406 mV overpotential at 10 500 mA cm

Language: Английский

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Heterostructure of Fe-Doped CoMoO_x/CoMoO_x as an Efficient Electrocatalyst for Oxygen Evolution Reaction

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(8), P. 9989 - 9998

Published: Feb. 15, 2024

Oxygen evolution reaction (OER) plays a crucial role as counter half-reaction for both electrochemical hydrogen production through water splitting and the generation of valuable carbon compounds via CO

Language: Английский

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Engineering Amorphous CoNiRuOx Nanoparticles Grown on Nickel Foam for Boosted Electrocatalytic Hydrogen Evolution

Catalysts, Journal Year: 2025, Volume and Issue: 15(3), P. 211 - 211

Published: Feb. 22, 2025

Designing efficient and cost-effective electrocatalysts is crucial for the large-scale development of sustainable hydrogen energy. Amorphous catalysts hold great promise application due to their structural flexibility high exposure active sites. We report a novel method in situ growth amorphous CoNiRuOx nanoparticle structures (CoNiRuOx/NF) on nickel foam substrate. In 1 m KOH, CoNiRuOx/NF achieves current density 10 mA/cm2 with evolution reaction (HER) overpotential only 43 mV remains stable over 100 h at mA/cm2. An alkaline electrolyzer assembled as cathode delivers 2.97 times higher than that an IrO2||Pt/C electrode pair potential 2 V exhibits excellent long-term durability exceeding h. Experimental results reveal combined replacement corrosion reactions facilitate formation structure. This work provides valuable insights developing scalable catalysts.

Language: Английский

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A crystalline/amorphous FeCo alloy/FeCoNi-Pi bifunctional electrocatalyst for efficient overall water splitting

Inorganic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: 11(12), P. 3585 - 3595

Published: Jan. 1, 2024

The crystalline/amorphous composite strategy proposed in this work presents a new concept for the rational design of FeCo alloy-based bifunctional electrocatalysts efficient overall water splitting.

Language: Английский

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Tailored nanocomposite FeNiB/MnO2/rGO@NF electrocatalyst for highly efficient and stable oxygen evolution reaction in freshwater and seawater environments

Materials Today Chemistry, Journal Year: 2024, Volume and Issue: 36, P. 101957 - 101957

Published: Feb. 6, 2024

Language: Английский

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Construction of core-shell NiFe LDH/Co(OH)F amorphous/crystalline heterostructure for synergistically enhanced electrocatalytic water oxidation

Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: unknown, P. 177889 - 177889

Published: Dec. 1, 2024

Language: Английский

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Design strategy of encapsulated nanoplates and nanorods (ID-CoMo): enhanced catalytic activity and sustainability for overall & solar cell water splitting

Sustainable Energy & Fuels, Journal Year: 2024, Volume and Issue: 8(14), P. 3124 - 3135

Published: Jan. 1, 2024

The encapsulated morphology of ID-CoMo/NF is driven by the ID method. It exhibits a higher catalytic activity, conductivity and lower resistance which enhance bifunctional activity (1.55 V) in overall solar cell water splitting.

Language: Английский

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