State-of-the-art advancements in single atom electrocatalysts originating from MOFs for electrochemical energy conversion

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION), Journal Year: 2024, Volume and Issue: 59, P. 38 - 81

Published: April 1, 2024

Language: Английский

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A High‐Entropy Single‐Atom Catalyst Toward Oxygen Reduction Reaction in Acidic and Alkaline Conditions

Advanced Science, Journal Year: 2024, Volume and Issue: 11(26)

Published: April 30, 2024

Abstract The design of high‐entropy single‐atom catalysts (HESAC) with 5.2 times higher entropy compared to (SAC) is proposed, by using four different metals (FeCoNiRu‐HESAC) for oxygen reduction reaction (ORR). Fe active sites intermetallic distances 6.1 Å exhibit a low ORR overpotential 0.44 V, which originates from weakening the adsorption OH intermediates. Based on density functional theory (DFT) findings, FeCoNiRu‐HESAC nitrogen‐doped sample were synthesized. atomic structures are confirmed X‐ray photoelectron spectroscopy (XPS), absorption (XAS), and scanning transmission electron microscopy (STEM). predicted high catalytic activity experimentally verified, finding that has overpotentials 0.41 0.37 V Tafel slopes 101 210 mVdec −1 at current 1 mA cm −2 kinetic densities 8.2 5.3 , respectively, in acidic alkaline electrolytes. These results comparable Pt/C. used Zinc–air battery applications an open circuit potential 1.39 power 0.16 W . Therefore, strategy guided DFT provided rational HESAC can be replaced high‐cost Pt toward beyond.

Language: Английский

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Screening of Cu-Mn-Ni-Zn high-entropy alloy catalysts for CO2 reduction reaction by machine-learning-accelerated density functional theory

Applied Surface Science, Journal Year: 2024, Volume and Issue: 652, P. 159297 - 159297

Published: Jan. 7, 2024

Language: Английский

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Multi-atomic loaded C₂N₁ catalysts for CO₂ reduction to CO or formic acid

Nanoscale, Journal Year: 2024, Volume and Issue: 16(20), P. 9791 - 9801

Published: Jan. 1, 2024

Triple-atom catalysts exhibit moderate adsorption energy for intermediate species, enabling the optimal performance of CO 2 electrocatalytic reduction reaction.

Language: Английский

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Targeted C-O bond cleavage of *CH2CHO at copper active sites for efficient electrosynthesis of ethylene from CO2 reduction

Applied Catalysis B Environment and Energy, Journal Year: 2024, Volume and Issue: 351, P. 123992 - 123992

Published: April 24, 2024

Language: Английский

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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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Advances in Naked Metal Clusters for Catalysis

ChemPhysChem, Journal Year: 2024, Volume and Issue: 25(10)

Published: March 7, 2024

Abstract The properties of sub–nano metal clusters are governed by quantum confinement and their large surface–to–bulk ratios, atomically precise compositions geometric/electronic structures. Advances in lead to new opportunities diverse aspects sciences including chemo–sensing, bio–imaging, photochemistry, catalysis. Naked having synergic multiple active sites coordinative unsaturation tunable stability/activity enable researchers design catalysts with tailored catalysis for different reactions. Here we summarize the progress ligand–free naked catalytic applications. It is anticipated that this review helps better understand chemistry small facilitates development potential

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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Enhancing d/p‐2π* Orbitals Hybridization via Strain Engineering for Efficient Photoreduction CO2

Angewandte Chemie International Edition, Journal Year: 2024, Volume and Issue: 63(49)

Published: Aug. 13, 2024

Abstract The photoconversion of CO 2 into valuable chemical products using solar energy is a promising strategy to address both and environmental challenges. However, the strongly adsorbed frequently impedes seamless advancement subsequent reaction by significantly increasing activation energy. Here, we present BiFeO 3 material with lattice strain that collaboratively regulates d/p‐2π* orbitals hybridization between metal sites *CO as well *COOH intermediates achieve rapid conversion solidly critical intermediates, accelerating overall reduction kinetics. Quasi in situ X‐ray photoelectron spectroscopy Fourier Transform infrared combined theoretical calculation reveals optimized Fe enhance adsorption effect , continuous internal electrons are rapidly transferred injected surface under condition illumination, which promotes formation stability *COOH. Certainly, performance photoreduction improved 12.81‐fold compared base material. This work offers new perspective for process .

Language: Английский

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Theoretical insights into lanthanide rare earth single-atom catalysts for electrochemical CO₂ reduction

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: 12(26), P. 16183 - 16189

Published: Jan. 1, 2024

This study comprehensively investigated the catalytic performance of lanthanide rare earth metals (REMs) anchored into Salen for CO 2 RR in terms stability, selectivity, and activity using density functional theory (DFT).

Language: Английский

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