Catalytic reactivity descriptors of metal‐nitrogen‐doped carbon catalysts for electrocatalysis

EcoEnergy, Journal Year: 2023, Volume and Issue: 1(1), P. 154 - 185

Published: Sept. 1, 2023

Abstract Metal‐nitrogen‐doped carbon material have sparked enormous attentions as they show excellent electrocatalytic performance and provide a prototype for mechanistic understandings of reactions. Researchers spare no effort to find catalytic reactivity “descriptor”, which is correlated with catalytical properties could be utilized guiding the rational design high‐performance catalysts. In recent years, benefited from development computational technology, theoretical calculation came into being powerful tool understand mechanisms an atomic level well accelerate process finding descriptor promoting effective present review, we latest research toward energetic electronic descriptors metal‐nitrogen‐doped (M‐N‐C) materials, shown understanding This review uses density functional theory most advanced machine learning method describe exploration four kinds reaction descriptors, namely oxygen reduction reaction, dioxide hydrogen evolution nitrogen reaction. The aim this inspire future high‐efficiency M‐N‐C catalysts by providing in‐depth insights activity these materials.

Language: Английский

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Recent Advances in Iridium‐based Electrocatalysts for Acidic Electrolyte Oxidation

ChemSusChem, Journal Year: 2024, Volume and Issue: 17(13)

Published: Feb. 16, 2024

Abstract Ongoing research to develop advanced electrocatalysts for the oxygen evolution reaction (OER) is needed address demand efficient energy conversion and carbon‐free sources. In OER process, acidic electrolytes have higher proton concentration faster response than alkaline ones, but their harsh strongly environment requires catalysts with greater corrosion oxidation resistance. At present, iridium oxide (IrO 2 ) its strong stability excellent catalytic performance catalyst of choice anode side commercial PEM electrolysis cells. However, scarcity high cost (Ir) unsatisfactory activity IrO hinder industrial scale application sustainable development technology. This highlights importance further on Ir‐based catalysts. this review, recent advances in are summarized, including fundamental understanding mechanism, insights into catalysts, highly electrocatalysts, common strategies optimizing The future challenges prospects developing effective also discussed.

Language: Английский

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Core–Shell Co‐Co_xP Nanoparticle‐Embedded N‐Doped Carbon Nanowhiskers Hollow Sphere for Efficient Oxygen Evolution Electrocatalysis

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

Published: July 26, 2024

Abstract The development of efficient oxygen evolution reaction (OER) electrocatalysts is critical to overcome the efficiency bottleneck in hydrogen generation via water electrolysis. Hollow nanostructured materials have emerged as a hot topic for electrocatalysis research because their advantages, including abundant active sites, large contact area between catalyst and electrolyte, short transmission path. As highly stable OER electrocatalysts, cobalt‐based attracted more attention. In this work, cobalt metal/cobalt phosphides/nitrogen‐doped carbon composites (Co‐Co x P/NC) with hierarchical hollow structure are designed by using ZIF‐67 microspheres precursors. By coating ZIF‐8 on surface further carbonizing, nanowhiskers successfully formed spheres under catalytic effect Co nanoparticles at high temperature. subsequent phosphating process, solid nanocrystalline particles transformed into core–shell CoP 2 P account Kirkendall effect. Through optimization microstructure material synergistic transition metal, metal phosphide, nitrogen doping, overpotential optimal only 287 mV 10 mA cm −2 current density 1 m KOH.

Language: Английский

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Electronic structure engineering of NiFe hydroxide nanosheets via ion doping for efficient OER electrocatalysis

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 156430 - 156430

Published: Oct. 1, 2024

Language: Английский

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High entropy catalysts in electrolytic water splitting: A review from properties to applications

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 498, P. 155736 - 155736

Published: Sept. 12, 2024

Language: Английский

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“One Stone, Two Birds”: Multi‐Element Doping Induced Crystallinity Modulation for Large Current Density Oxygen Evolution Reaction

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 23, 2025

Abstract Oxygen evolution reaction (OER) plays a critical role in water splitting, which can directly determine the energy consumption of hydrogen production. However, poor stability catalysts at large current density inhibits their industrial application. Therefore, development efficient with industry‐relevant activities still faces great challenges. Herein, one‐step corrosion strategy is reported for preparation multi‐element low‐crystal transition metal hydroxide (denoted as NiFeCrMnCo‐c). Density functional theory calculation indicates that doping improves conductivity catalyst and reduces barrier catalytic process. Only 259 303 mV overpotentials are required to achieve anodic densities 100 1000 mA cm −2 respectively, it work 50 300 h without apparent attenuation. Furthermore, when self‐assembled an anion exchange membrane electrolyzer, requires only 1.72 V splitting operates stably 60 °C, meet requirements The design OER simple preparation, high activity, provides new perspective practical splitting.

Language: Английский

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Design Principle of Molybdenum-Based Metal Nitrides for Lattice Nitrogen-Mediated Ammonia Production

JACS Au, Journal Year: 2024, Volume and Issue: 4(5), P. 1975 - 1985

Published: May 10, 2024

Chemical looping ammonia synthesis (CLAS) is a promising technology for reducing the high energy consumption of conventional process. However, comprehensive understanding reaction mechanisms and rational design novel nitrogen carriers has not been achieved due to complexity catalyst structures unrevealed relationship between electronic structure intrinsic activity. Herein, we propose multistage strategy establish connection activity microscopic fingerprints using density functional theory computational energetics as bridges apply it metal nitride catalysts lattice nitrogen-mediated production. Molybdenum-based with well-defined are employed prototypes elucidate decoupled effects geometrical features. The electron-transfer spin polarization characteristics magnetic metals constructed descriptors disclose atomic-scale causes Based on this strategy, demonstrated that Ni3Mo3N possess highest This work reveals structure–activity nitrides CLAS provides perspective design.

Language: Английский

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Machine Learning Big Data Set Analysis Reveals C–C Electro-Coupling Mechanism

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(32), P. 22850 - 22858

Published: Aug. 3, 2024

Carbon-carbon (C-C) coupling is essential in the electrocatalytic reduction of CO

Language: Английский

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AI‐Driven Electrolyte Additive Selection to Boost Aqueous Zn‐Ion Batteries Stability

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

Published: Oct. 23, 2024

Abstract In tackling the stability challenge of aqueous Zn‐ion batteries (AZIBs) for large‐scale energy storage, adoption electrolyte additive emerges as a practical solution. Unlike current trial‐and‐error methods selecting additives, data‐driven strategy is proposed using theoretically computed surface free descriptor, benchmarked against experimental results. Numerous additives are calculated from existing literature, forming database machine learning (ML) training. Importantly, this ML model relies solely on values, effectively addressing large solvent molecule models that difficult to handle with quantum chemistry computation. The interpretable linear regression algorithm identifies number heavy atoms in and liquid tension key factors. Artificial intelligence (AI) clustering categorizes molecules, identifying regions most significant impact enhancing battery stability. Experimental verification successfully confirms exceptional performance 1,2,3‐butanetriol acetone optimal region. This integrated methodology, combining theoretical models, ML, validation, provides insights into rational design additives.

Language: Английский

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Research progress of amorphous catalysts in the field of electrocatalysis

Microstructures, Journal Year: 2024, Volume and Issue: 4(2)

Published: April 17, 2024

Amorphous materials feature unique structures and physicochemical properties, resulting in their synthesis applications becoming a dynamic fascinating new research direction. The high specific surface area, abundant active sites, good electron transport properties endow amorphous with excellent electrocatalytic thus appealing to increasing attention. Based on this, the summary of current status catalysts field electrocatalysis is urgent important. In this review, progress systematically introduced, focusing classification, methods, modification strategies, characterizations, application (including hydrogen evolution reaction, oxygen reduction carbon dioxide nitrogen reaction). Finally, review proposes prospects challenges for future development high-active high-selectivity electrocatalysts.

Language: Английский

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