The Tiara Nickel Cluster Story from Theory to Catalytic Applications

Precision Chemistry, Год журнала: 2025, Номер 3(4), С. 157 - 171

Опубликована: Янв. 9, 2025

As a transition material between bulk materials and individual atoms, nickel clusters have interesting electrical structural characteristics that could make them useful as catalysts. To examine the catalytic efficiency of in different applications, this Review combines experimental techniques with density functional theory (DFT). Researchers shown can activate alter tiny molecules like CO, NO, H2 through DFT studies delve deeply into their electronic structures, adsorption mechanisms, stability. These findings lay groundwork for development effective catalysts various processes. Nickel considerably improve hydrogen evolution reaction (HER), indicating promise renewable energy conversion. Furthermore, electrocatalysis oxygen (OER) showcases electrochemical performance clusters, demonstrating stability efficiency. The adaptability is further demonstrated by use nitrogen reduction to ammonia. Experimental data confirm these are good crucial industrial activity. Hydrocarbon reforming pollutant degradation two areas which research has be thermal reactions. X-ray absorption spectroscopy (XAS) environmental transmission electron microscopy (ETEM) examples situ characterization support theoretical predictions providing real-time insights alterations active sites during Preparing way future practical applications technologies, thorough study highlights great potential constructing sustainable efficient systems.

Язык: Английский

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One-step synthesis of hollow Ce-doped ZnIn2S4/MOF(Ce) heterojunctions with hard-soft acid-base coordination for enhanced hydrogen evolution

Science China Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 27, 2025

Язык: Английский

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Engineering Atomic Sites and Proton Transfer Microenvironments for Bioinspired Photocatalytic Alcohol‐Amine Coupling

Small, Год журнала: 2025, Номер unknown

Опубликована: Март 21, 2025

Achieving a precise understanding and accurate design of heterogeneous catalysts based on bioinspired principles is challenging yet crucial to digging out optimal materials for artificial catalysis. Here, an ADH-mimicking dual-site photocatalyst (YCuCdS) developed, demonstrates the powerful effects atomic site configuration proton transfer environments alcohol-amine coupling. Mechanism studies reveal that alcohol substrate effectively dehydrogenated at Y sites, forming carbonyl intermediates rapidly experience condensation with amine. Meanwhile, released hydrogen species (Hads) migrate from adjacent Cu sites active S atoms, promoting H2 production hindering over-hydrogenation imine. As result, high imine yield 92% achieved, along rate 7400 µmol g-1 h-1. This work showcases effective strategy bioinspiration.

Язык: Английский

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Regulating the Combinations of Donor and Acceptor Units via DFT Calculations for Photocatalysts with Efficient Electron–Hole Separation and Transfer Dynamics

ACS Applied Materials & Interfaces, Год журнала: 2025, Номер unknown

Опубликована: Апрель 3, 2025

Donor-acceptor (D-A)-type conjugated microporous polymers (CMPs) are considered promising photocatalytic materials due to their easily tunable structures and optical properties. However, the rational combination of D A units design D-A-type CMPs with efficient electron-hole separation transfer dynamics remains an ongoing challenge. Herein, we employed Density Functional Theory (DFT) calculations evaluate 16 potential D-A pair combinations respective dynamics. These consisted M-salens (M = Zn, Cu, Co, Ni) as bromine-containing monomers four alkyne-based monomers: 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine (TEPT), 4,4″-diethyl-5'-(4-ethynylphenyl)-1, 1':3',1″-terphenyl (TEPB), tris(4-ethynylphenyl) amine (TEPA), 3,7-diethyl-10-(4-ethynylphenyl)-10H-phenothiazine (TEPP). Eight were obtained via DFT calculation, ranking follows: Zn-salen-TEPA > Zn-salen-TEPP Zn-salen-TEPT Cu-salen-TEPP Cu-salen-TEPA Cu-salen-TEPT Ni-salen-TEPT Co-salen-TEPT. Based on these results, three pairs exhibiting highest selected for synthesis corresponding subsequent photoelectric characterization. Experimental enhancements aligned closely predictions. Notably, aerobic oxidative amidation diverse aldehydes amines catalyzed by under blue LED irradiation achieved a yield up 97%, which surpassed performance most reported works. This work offers novel perspectives endowed highly activity.

Язык: Английский

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Unlocking new frontiers in ultrasmall-seized metal nanoclusters for boosting electrochemical energy conversions

Chemical Physics Reviews, Год журнала: 2025, Номер 6(2)

Опубликована: Апрель 7, 2025

Ultrasmall metal nanoclusters are revolutionary developments in sustainable chemical synthesis and electrochemical energy conversion. Critical activities including the oxygen evolution reaction, reduction electrosynthesis of urea via nitrate carbon dioxide co-reduction addressed by their distinctive atomic-scale designs, which provide remarkable catalytic activity, selectivity, stability. Recent advancements design these materials compiled this study, highlights how electrical characteristics structural tunability enable high-efficiency conversions. Important issues examined critically, along with new approaches to overcome them, such as operational stability, scalable manufacturing, financial constraints noble metals. Innovative strategies machine learning-guided catalyst tuning, hybrid material systems, synergistic effects given special attention. This analysis offers a road map for overcoming sophisticated catalysts' present drawbacks combining computational modeling experimental observations. Their potential transform technologies promote creation environmentally benign, solutions applications is highlighted debate. The importance single-atom catalysts ultrasmall meeting urgent worldwide need study.

Язык: Английский

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