In situ Mo doping in NiS₂: enhancing electron density and stimulating electronic conductivity of Cu₃P–GDY for efficient photocatalytic hydrogen evolution

Journal of Materials Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The electronic conductivity of a catalyst can be enhanced by strategically doping with specific elements.

Language: Английский

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AI in single-atom catalysts: a review of design and applications

Journal of Materials Informatics, Journal Year: 2025, Volume and Issue: 5(1)

Published: Feb. 12, 2025

Single-atom catalysts (SACs) have emerged as a research frontier in catalytic materials, distinguished by their unique atom-level dispersion, which significantly enhances activity, selectivity, and stability. SACs demonstrate substantial promise electrocatalysis applications, such fuel cells, CO2 reduction, hydrogen production, due to ability maximize utilization of active sites. However, the development efficient stable involves intricate design screening processes. In this work, artificial intelligence (AI), particularly machine learning (ML) neural networks (NNs), offers powerful tools for accelerating discovery optimization SACs. This review systematically discusses application AI technologies through four key stages: (1) Density functional theory (DFT) ab initio molecular dynamics (AIMD) simulations: DFT AIMD are used investigate mechanisms, with high-throughput applications expanding accessible datasets; (2) Regression models: ML regression models identify features that influence performance, streamlining selection promising materials; (3) NNs: NNs expedite known structural models, facilitating rapid assessment potential; (4) Generative adversarial (GANs): GANs enable prediction novel high-performance tailored specific requirements. work provides comprehensive overview current status insights recommendations future advancements field.

Language: Английский

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Molecular Carbons: How Far Can We Go?

ACS Nano, Journal Year: 2023, Volume and Issue: 17(21), P. 20734 - 20752

Published: Oct. 27, 2023

The creation and development of carbon nanomaterials promoted material science significantly. Bottom-up synthesis has emerged as an efficient strategy to synthesize atomically precise nanomaterials, namely, molecular carbons, with various sizes topologies. Different from the properties feasibly obtained mixture numerous single-component carbons have been discovered owing their well-defined structures well potential applications in fields. This Perspective introduces recent advances derived fullerene, graphene, nanotube, carbyne, graphyne, Schwarzite acquired different strategies. By selecting a variety representative examples, we elaborate on relationship between nanomaterials. We hope these multiple points view presented may facilitate further advancement this field.

Language: Английский

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Multienzyme‐Like Nanozyme Encapsulated Ocular Microneedles for Keratitis Treatment

Small, Journal Year: 2023, Volume and Issue: 20(21)

Published: Dec. 15, 2023

Abstract Keratitis, an inflammation of the cornea caused by bacterial or fungal infections, is one leading causes severe visual disability and blindness. Keratitis treatment requires both prevention infection reduction inflammation. However, owing to their limited therapeutic functions, in addition ocular barrier, existing conventional medications are characterized poor efficacy low bioavailability, requiring high dosages frequent topical treatment, which represents a burden on patients increases risk side effects. In this study, manganese oxide nanocluster‐decorated graphdiyne nanosheets (MnO x /GDY) developed as multienzyme‐like nanozymes for infectious keratitis loaded into hyaluronic acid polymethyl methacrylate‐based microneedles (MGMN). MGMN not only exhibits antimicrobial anti‐inflammatory effects its activities, including oxidase, peroxidase, catalase, superoxide dismutase mimics but also crosses barrier shows increased bioavailability via microneedle system. Moreover, demonstrated eliminate pathogens, prevent biofilm formation, reduce inflammation, alleviate hypoxia, promote repair corneal epithelial damage vitro, ex vivo, vivo experiments, thus providing better effect than commercial ophthalmic voriconazole, with no obvious microbial resistance cytotoxicity.

Language: Английский

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RuO_x Quantum Dots Loaded on Graphdiyne for High‐Performance Lithium–Sulfur Batteries

Advanced Materials, Journal Year: 2023, Volume and Issue: 36(9)

Published: Nov. 4, 2023

Abstract Here, a strategy to strengthen d–p orbital hybridization by fabricating π backbonding in the catalyst for efficient lithium polysulfides (LiPSs) conversion is reported. A special interface structure of RuO x quantum dots (QDs) anchored on graphdiyne (GDY) nanoboxes (RuO QDs/GDY) prepared enable strong Ru‐to‐alkyne backdonation, which effectively regulates d‐electron structures Ru centers promote between and LiPSs significantly boosts catalytic performance QDs/GDY. The affinity with Li ions fast Li‐ion diffusion QDs/GDY also ultrastable metal anodes. Thus, S@RuO cathodes exhibit excellent cycling under harsh conditions, Li@RuO anodes show an ultralong life over 8800 h without dendrite growth. Lithium‐sulfur (Li–S) full cells can deliver impressive areal capacity 17.8 mA cm −2 good stability practical conditions low negative‐to‐positive electrode (N/P) ratio (N/P = 1.4), lean electrolyte (E/S 3 µL mg −1 ), high S mass loading (15.4 ).

Language: Английский

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Advanced Multilayered Electrode with Planar Building Blocks Structure for High‐Performance Lithium‐Ion Storage

Advanced Materials, Journal Year: 2023, Volume and Issue: 35(47)

Published: Aug. 11, 2023

To achieve the high-performance of lithium-ion battery, optimization electrode materials has generally been considered as one important methods. But most those works pay attention to new preparation or interface modification rather than structural innovation. Here, an advanced (GDY/BP/GDY-E) with multilevel layered architecture constructed by planar building blocks stacking structure designed and fabricated explore design electrode. This is assembled graphdiyne (GDY) black phosphorus (BP) in parallel form a block (GDY/BP/GDY). The electric fields between two GDY sides contribute superior migration dynamics lithium ions desirable pseudocapacitance behavior. Meanwhile, GDY/BP/GDY can efficiently inhibit volume expansion BP series parasitic reactions electrolytes during long-term cycling. GDY/BP/GDY-E exhibits excellent high-rate performance (1418.8 mAh g-1 at 0.1 A ) cycling stability (391.7 after 5000 cycles 10 ). Such shows way develop electrodes.

Language: Английский

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Highly Selective Electrocatalytic Olefin Hydrogenation in Aqueous Solution

Angewandte Chemie International Edition, Journal Year: 2023, Volume and Issue: 62(41)

Published: Aug. 29, 2023

Selective hydrogenation of olefins with water as the hydrogen source at ambient conditions is still a big challenge in field catalysis. Herein, electrocatalytic purely aliphatic and functionalized was achieved by using graphdiyne based copper oxide quantum dots (Cux O/GDY) cathodic electrodes source, high activity selectivity aqueous solution current density under temperature pressure. In particular, sp-/sp2 -hybridized catalyst allows selective cis-trans isomeric olefins. The chemical electronic structure GDY results incomplete charge transfer between Cu atoms to optimize adsorption/desorption reaction intermediates for reactions.

Language: Английский

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Multilevel Heterostructure of MoS₂/GDYO for Lithium‐Ion Batteries

Advanced Functional Materials, Journal Year: 2023, Volume and Issue: 33(50)

Published: Sept. 5, 2023

Abstract Layered guest carbon materials could induce interlayer engineering, especially in regulating the structure and electronic properties of hosts, leading to high performance Li‐ion batteries (LIBs). Here, crystalline graphdiyne oxide (GDYO) is successfully inserted into MoS 2 gallery via electrostatic self‐assembly. Experimental theoretical data show that GDYO‐embedding induces engineering causing (i) enlarged distance (supplying additional diffusion channels storage sites mitigating volume change), (ii) creating interfacial electric fields (significantly improving transport kinetics), (iii) limiting electrochemical products Mo soluble lithium polysulfide (MoS regeneration), (iv) regulation current density distribution during reaction (uniform Li plating). Moreover, through systematic ex situ investigations, triple‐mechanism thoroughly elucidated heterostructure, emphasizing positive effects GDYO intercalation on as well phase conversion processes. Such a /GDYO anode exhibits reversible capacity (≈652.6 mAh g −1 at 2.0 A ) superior cyclic stability 655.1 after 1000 cycles. GDYO‐induced based host–guest chemistry can provide new ideas for designing effective heterostructures high‐performance energy systems.

Language: Английский

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Efficiencies of Various in situ Polymerizations of Liquid Electrolytes and the Practical Implications for Quasi Solid‐state Batteries

Angewandte Chemie International Edition, Journal Year: 2023, Volume and Issue: 62(38)

Published: July 25, 2023

In situ polymerization of liquid electrolytes is currently the most feasible way for constructing solid-state batteries, which, however, affected by various interfering factors reactions and so electrochemical performance cells. To disclose effects from conditions, two types generally used in polymerizing ring-opening (ROP) double bond radical (DBRP) were investigated on aspects monomer conversion properties (Li+ -conductivity interfacial stability). The ROP generated poly-ester poly-carbonate show a high ≈90 %, but suffer poor Li+ lower than 2×10-5 S cm-1 at room temperature (RT). Additionally, terminal alkoxy anion derived not resistant to high-voltage cathodes. While, DBRP produced poly-VEC(vinyl ethylene carbonate) poly-VC(vinylene conversions 50-80 delivering relatively higher -conductivities 2×10-4 RT. Compared four monomers, VEC-based F-containing copolymer possesses advantages antioxidant capacity, which also shows simultaneous stability towards Li-metal with help LiF-based passivating layer, allowing long-term stable cycling quasi

Language: Английский

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Controllable Assembly of Highly Oxidized Cobalt on Graphdiyne Surface for Efficient Conversion of Nitrogen into Nitric Acid

Angewandte Chemie International Edition, Journal Year: 2024, Volume and Issue: 63(9)

Published: Jan. 9, 2024

Abstract The manufacture of nitric acid (HNO 3 ) consumes large amounts energy and causes serious environmental pollution. Electrochemical synthesis is regarded as a key way to eliminate carbon emissions from the chemicals industry. selective electrosynthesis HNO nitrogen was achieved by controllable assembly cobalt metal on graphdiyne surface using powerful tool electrochemistry at ambient conditions. As an advanced material, (GDY) has conjugated structure its rich in sp‐C triple bond skeleton, which can achieve strong interaction with atoms, resulting incomplete charge transfer between atoms. experimental theoretical calculation results show that highly oxidized (HOCo/GDY) selectively efficiently activate convert into intermediate *NO, promotes efficient overall conversion performance acid. Thus, highest yield (192.0 μg h −1 mg Faradaic efficiency (21.5 %) were low potentials.

Language: Английский

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