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catalysis

GeneTech 知识引擎共收录 1263 篇相关科研实体，横跨 28 个垂直领域。数据来自 OpenAlex、arXiv、Crossref、PubMed、Europe PMC 等公开学术源，全部可溯源到原文。

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• Stabilizing oxygen evolution in alkaline water electrolysis via oxyanion-mediated surface reconstruction.
  2026 · AI 驱动科学发现 · High-performance anion exchange membrane water electrolyzers (AEMWEs) are essential for sustainable hydrogen production, yet metal dissolution of non-noble CoFe layered double hydroxide (CoFe-LDH) anodes under industrial…
• Improvements in chemical reaction pathway exploration algorithms and dataset generation.
  2026 · AI 驱动科学发现 · Chemical reaction networks provide a comprehensive framework for understanding complex reaction systems, in which reaction path exploration is a critical component. In this study, molecular structures are represented as …
• Towards complete carbon utilization: Improved methane yield from formate and hydrogen co-feeding through constitutive formate dehydrogenase-gene expression in <i>Methanothermobacter thermautotrophicus</i> ΔH
  2026 · 碳中和与 CCUS · Abstract Formate is emerging as an important molecule in carbon capture and utilization technologies. However, its low electron density makes formate less attractive for energy storage. Some hydrogenotrophic methanogens …
• Selectivity Reversal from CO to Ethylene Products in CO&lt;sub&gt;2&lt;/sub&gt; Photoreduction via Electronic Modulation of SnS&lt;sub&gt;2&lt;/sub&gt; Using a Vinyl-Bridged Porous Organic Polymer.
  2026 · 碳中和与 CCUS · Developing an efficient and robust photocatalyst for optimal C 2+ product generation from carbon dioxide (CO 2 ) is a pressing need in advancing solar fuel production. In this study, we designed an ionic vinylene-bridged…
• Machine Learning Interatomic Potential-Enabled Discovery of Chlorofullerenes.
  2025 · AI 驱动科学发现 · Abstract Chlorination is an effective method for stabilizing fullerenes with pentagon adjacencies, transforming reactive sp 2 carbon sites into sp 3 hybridization to release local strain and reorganize orbital and spin d…
• Green Methanol from CO &lt;sub&gt;&lt;b&gt;2&lt;/b&gt;&lt;/sub&gt; Hydrogenation at Industrial Scale: Progress, Challenges, and Perspectives.
  2025 · 碳中和与 CCUS · High Resolution Image Download MS PowerPoint Slide With the increasing global concern over climate change and energy crisis, green methanol (GM) from carbon dioxide (CO 2 ) hydrogenation has received extensive research a…
• Photocatalytic Strain-Release Transformation of Bicyclo[1.1.0]butanes (BCB) Using Strategically Tuned Covalent Organic Frameworks.
  2025 · 碳中和与 CCUS · We designed and synthesized crystalline, porous, covalent organic framework (COF) photocatalysts featuring highly stabilized valence band edges to promote facile charge transport, active site accessibility, and delayed e…
• Accelerating multimetallic catalyst discovery with robotics and agentic AI
  2026 · AI Agent 生态 · The design space of catalyst materials spans composition, processing, atomistic structure, and microstructure. As materials become more complex, the dimensionality of this parameter space for catalyst design grows combin…
• DigMethpy: an AI-empowered digital catalysis platform for methane pyrolysis molten catalyst design
  2026 · AI Agent 生态 · Methane pyrolysis via molten catalysts offers a transformative route for coke-free hydrogen production and high-value carbon capture. However, the development of molten catalysts is hindered by a vast compositional space…
• Exploring structures of nanoclusters combining high-dimensional neural network potentials with unsupervised machine learning algorithms
  2026 · AI Agent 生态 · Understanding the structural evolution of catalysts with temperature is crucial for elucidating the real active sites under thermal catalytic conditions. Cerium oxides have emerged as versatile catalysts in such environm…
• Cloud synthesis: a global closed-loop feedback powered by autonomous AI-driven catalyst design agent
  2026 · AI Agent 生态 · The Digital Catalysis Platform (DigCat) pioneers a revolutionary framework for cloud-based synthesis and global closed-loop feedback, redefining catalyst research through advanced automation and collaboration. By integra…
• Accelerated Discovery Protocol for Electrodeposited HER Catalysts through Machine Learning Interatomic Potential Screening and Quantum Chemical Refinement
  2026 · AI 驱动科学发现 · Discovering electrocatalysts for proton exchange membrane water electrolysis (PEMWE) requires navigating a vast space of multimetallic surfaces while remaining compatible with scalable synthesis. Here, we establish a gen…
• Catalytic non-energetic formation of diverse peptides on cosmic dust under extraterrestrial conditions
  2026 · 地外矿物 · Abstract This study experimentally examines a non-energetic pathway for peptide formation under realistic space conditions. Unlike radiation-driven processes, this mechanism involves low- or zero-barrier reactions at cry…
• Solar-Driven Catalytic Wastewater Treatment: A Unified Photonic–Thermal Framework for Advanced Oxidation and Disinfection Mechanisms
  2026 · 地外矿物 · Increasing water demand and the rising complexity of wastewater matrices, driven by pharmaceuticals, personal care products, and recalcitrant industrial contaminants, require advanced catalytic solutions capable of effic…
• Applying bronzite mineral as a novel and effective magnetic catalyst for photo-Fenton reaction: Experimental design and machine learning
  2026 · 地外矿物 · This study investigates bronzite, an iron-rich orthopyroxene mineral, as a natural and cost-effective catalyst for the photo-Fenton degradation of amaranth dye in water. Bronzite powder's high Fe content, visible-light a…
• Selective electrosynthesis of urea from nitrate and carbon dioxide with low overpotential
  2026 · 碳中和与 CCUS · Reducing the energy cost and CO2 emission of traditional urea synthesis through alternative strategy is crucial for the sustainable social development. Herein, we report the electrosynthesis of urea from nitrate and CO2 …
• Progress of carbon-based catalysts for biomass tar reforming: a review
  2026 · 碳中和与 CCUS · Tar formation remains a major bottleneck for the sustainable utilization of biomass gasification, and catalytic reforming is an effective route for tar conversion. Among various catalyst systems, carbon-based catalysts e…
• Active‐Site Interactions in a Synergistic Porous Structured Fe Nanoparticle–Carbon Electrocatalyst for Enhanced Redox Reactions in Alkaline Zn–Air Batteries
  2026 · 碳中和与 CCUS · In practical applications, zinc–air batteries (ZABs) require high‐performance, durable, and cost‐effective electrocatalysts for the critical oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Here, we d…
• Plasmonic Gold Antenna-Copper Molecular Complex Reactor Assembly for Exclusive CO&lt;sub&gt;2&lt;/sub&gt; to Formate Conversion under White-Light Irradiation.
  2026 · 碳中和与 CCUS · Achieving high product selectivity in photoelectrochemical CO 2 reduction remains a persistent challenge for molecular electrocatalyst platforms. Herein, we present a plasmonic-molecular hybrid catalyst, AuTNP@Cu(PAP) 2 …
• Single-Atom Catalysis with Anion-Enriched Environments for Enhanced Stability of Zn–I 2 Batteries
  2026 · 碳中和与 CCUS · High Resolution Image Download MS PowerPoint Slide Aqueous zinc–iodine batteries (AZIBs) are promising next-generation energy storage systems owing to their low-cost, high-energy density, and fast redox kinetics. However…
• Catalytic hybrid solvent regeneration in membrane vacuum processes for direct air capture
  2026 · 碳中和与 CCUS · Direct Air Capture is a promising climate mitigation technology, but its deployment is limited by high energy demand. This study improves the energy efficiency and sustainability of liquid-based Direct Air Capture by int…
• TiO2-based photoreforming of alcohols as an alternative pathway for low-carbon H2 evolution
  2026 · 碳中和与 CCUS · Photocatalytic H2 production is a key reaction aiming at efficient solar energy conversion towards green fuels. While water splitting would be the ideal reaction for sustainable H2 production, thermodynamic and kinetic c…
• Continuous electrocatalytic conversion of CO2 to ethanol with high selectivity using advanced MOF-based electrodes
  2026 · 碳中和与 CCUS · The current climate emergency has intensified interest in technologies aimed at mitigating greenhouse gas emissions, particularly carbon dioxide (CO 2 ). Among these, CO 2 capture, storage, and utilization (CCUS) technol…
• Machine learning interatomic potential reveals hydrogen embrittlement origins at general grain boundaries in α-iron
  2025 · AI 驱动科学发现 · Abstract Hydrogen embrittlement accompanied by cracking along general grain boundaries (GBs), which are characterized by a lack of crystallographic symmetry, is a persistent challenge in developing high-strength structur…
• Application of Machine Learning Interatomic Potentials in Heterogeneous Catalysis
  2025 · AI 驱动科学发现 · Heterogeneous catalysts are crucial in modern societies as they promote sustainability by enabling lower-energy pathways for various chemical reactions. While Density Functional Theory (DFT) computations can provide crit…
• Challenges and Opportunities of Machine Learning Interatomic Potentials in Heterogeneous Catalysis
  2025 · AI 驱动科学发现 · The design of novel catalysts gets the fundamental rational on accurate and efficient modeling of reactivity on surfaces and materials. To reach this detailed atomistic understanding density functional theory (DFT) has b…
• Interplay of water film dewetting and hydrogen evolution on Pt(111): Insights from a machine-generated interatomic potential
  2025 · AI 驱动科学发现 · The processes that determine the kinetics of hydrogen evolution reaction (HER) on metal surfaces remain a topic of discussion despite their long-standing importance in improving the efficiency of hydrogen generation. A m…
• Catalytic Effects on Aldose Formation by γ-ray-Induced Formose-Type Reactions in Meteorite Parent Bodies
  2025 · 地外矿物 · High Resolution Image Download MS PowerPoint Slide The formose-type reaction is widely regarded as a key process in the formation of sugars including ribose, a component of RNA, which is essential for life. Aqueous alter…
• Anion effect on zeolite X synthesis and its phase transformation
  2025 · 地外矿物 · • The anion salt significantly impacted both crystallization kinetics and the phase composition of Zeolite X. • Carbonate and phosphate anions accelerated the initial nulceation and crystallization. • Sulphate and nitrat…
• Multiscale Catalyst Engineering for Stable, Selective, and Carbon‐Neutral Industrial Hydrogen Peroxide Electrosynthesis
  2025 · 碳中和与 CCUS · ABSTRACT The electrocatalytic two‐electron oxygen reduction reaction (2e− ORR) has emerged as a pivotal strategy for sustainable hydrogen peroxide (H2O2) synthesis, offering a carbon‐neutral alternative to the energy‐int…
• Turning Polluted Biomass Waste into Sustainable Carbon-Based Catalysts for Hydrogen Production via Water Electrolysis
  2025 · 碳中和与 CCUS · High Resolution Image Download MS PowerPoint Slide The development of highly efficient, effective, and low-cost carbon-based catalysts for hydrogen production through water electrolysis represents a significant challenge…
• Role of Water Content in CO ₂ –Anorthite Mineralization: Reactive Molecular Dynamics Simulations
  2025 · 碳中和与 CCUS · Mineralization is a key mechanism for geological CO 2 storage, with feldspar emerging as a promising candidate due to its high carbon sequestration potential and long-term storage stability. In this study, anorthite is e…
• Multidimensional design of carbon-supported Ru-based catalysts: a journey to hydrogen evolution reaction performance breakthroughs
  2025 · 碳中和与 CCUS · water electrolysis with zero emissions, as a crucial component of the clean energy framework. Ruthenium (Ru)-based catalysts exhibit intrinsic activity similar to that of platinum (Pt)-based catalysts while offering cons…
• Bioinspired Bi2MoO6 Electron Bridge and Carbon Nano‐Island Heterojunctions for Enhanced Photothermal Catalytic CO2 Reduction
  2025 · 碳中和与 CCUS · ABSTRACT Photothermal catalysis utilizing the full solar spectrum to convert CO2 and H2O into valuable products holds promise for sustainable energy solutions. However, a major challenge remains in enhancing the photothe…
• A Review of CO 2 Methanation Process: Recent Advances and Future Prospects
  2025 · 碳中和与 CCUS · Catalytic CO 2 conversion can not only effectively alleviate CO 2 emissions but also convert it into high-value-added products, which is of great significance for achieving the mid-to-long-term strategic goals of carbon …
• Tracking life and death of carbon nitride supports in platinum-catalyzed vinyl chloride synthesis
  2025 · 碳中和与 CCUS · Abstract Deactivation of metal-based catalysts for vinyl chloride synthesis via acetylene hydrochlorination is often dictated by indispensable, catalytically-active carbon supports, but underlying mechanisms remain uncle…
• High‐Density Accessible Iron Single‐Atom Catalyst for Durable and Temperature‐Adaptive Laminated Zinc‐Air Batteries
  2025 · 碳中和与 CCUS · Abstract Designing single‐atom catalysts (SACs) with high density of accessible sites by improving metal loading and sites utilization is a promising strategy to boost the catalytic activity, but remains challenging. Her…
• In-situ synthesis of Fe-MOR molecular sieve catalyst for energy-efficient CO2 capture
  2025 · 碳中和与 CCUS · Techniques for capturing CO₂ based on traditional amine-based approaches face technical barriers of kinetic limitations and high energy requirements for solvent regeneration. Metal-molecular sieve composites are promisin…
• Multifunctional Hollow Core–Shell Carbon Nanosphere With High Catalytic Activity and Zinc Deposition Regulation Ability for Zinc‐Bromine Flow Battery
  2025 · 碳中和与 CCUS · Abstract The high energy density and low cost enable the zinc‐bromine flow battery (ZBFB) with great promise for stationary energy storage. However, the sluggish reaction kinetics of Br 2 /Br − redox couple, uncontrollab…
• Efficient Neutral Nitrate-to-Ammonia Electrosynthesis Using Synergistic Ru-Based Nanoalloys on Nitrogen-Doped Carbon
  2025 · 碳中和与 CCUS · Abstract Electrocatalytic nitrate reduction reaction (NO 3 RR) represents a sustainable and environmentally benign route for ammonia (NH 3 ) synthesis. However, NO 3 RR is still limited by the competition from hydrogen e…
• Designed Catalytic Templates for the Universal Synthesis of Metal/Nitrogen‐Doped Carbon Nanotubes with Hierarchical Architectures for Enhanced Oxygen Reduction
  2025 · 碳中和与 CCUS · Abstract Hierarchical nitrogen‐doped carbon nanotubes (NCNTs) with embedded metal species (M/NCNTs) offer broad applications yet are challenging to synthesize controllably. We report a universal one‐step strategy leverag…
• Cation-Assisted Water Oxidation with Crown Ether-Based Covalent Organic Frameworks.
  2025 · 碳中和与 CCUS · Covalent organic framework (COF)-based electrocatalysts for water oxidation are usually designed by inducing polarization into an organic framework. The most common methodology "heteroatom insertion" suffers from lower c…
• Hydrogen Evolution and Oxygen Reduction on OH/F-Terminated Titanium Nitride MXene Reveal the Role of the Surface Termination Group in Electrocatalysis
  2025 · 碳中和与 CCUS · High Resolution Image Download MS PowerPoint Slide MXenes, a class of two-dimensional (2D) carbides and/or nitrides, are increasingly utilized in various electrochemical reduction reactions owing to their electronic cond…
• Balanced Iodophilicity and Solvophilicity Unlocks Fast Iodine Conversion Chemistry
  2025 · 碳中和与 CCUS · High Resolution Image Download MS PowerPoint Slide The shuttling of polyiodides and sluggish redox kinetics greatly hinder the implementation of an aqueous Zn–I 2 battery. Despite numerous catalysts have been implemented…
• Rational Design of Nano and Atomically Dispersed Catalysts for Electrocatalytic Ammonia Synthesis from Nitrate
  2025 · 碳中和与 CCUS · Ammonia is a vital industrial feedstock and a carbon-free hydrogen carrier, yet the conventional Haber–Bosch process requires extreme temperatures and pressures and produces substantial CO2 emissions, rendering its large…
• Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.
  2024 · AI 驱动科学发现 · We present a transferable MACE interatomic potential that is applicable to open- and closed-shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an accurate description of radical species ex…
• Experimental and Computational Study Toward Identifying Active Sites of Supported SnO_x Nanoparticles for Electrochemical CO₂ Reduction Using Machine-Learned Interatomic Potentials.
  2024 · AI 驱动科学发现 · SnO x has received great attention as an electrocatalyst for CO 2 reduction reaction (CO 2 RR), however; it still suffers from low activity. Moreover, the atomic-level SnO x structure and the nature of the active sites a…
• A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning.
  2024 · AI 驱动科学发现 · A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refi…
• Nanozymes and Their Potential Roles in the Origin of Life.
  2024 · 地外矿物 · The origin of life has long been a central scientific challenge, with various hypotheses proposed. The chemical evolution, which supposes that inorganic molecules can transform into organic molecules and subsequent primi…
• Nickel-organo compounds as potential enzyme precursors under simulated early Earth conditions.
  2024 · 地外矿物 · Abstract The transition from inorganic catalysis through minerals to organic catalysis by enzymes is a necessary step in the emergence of life. Our work is elucidating likely reactions at the earliest moments of Life, pr…
• Synergistic Effects of Silica-Supported Iron-Cobalt Catalysts for CO&lt;sub&gt;2&lt;/sub&gt; Reduction to Prebiotic Organics.
  2024 · 地外矿物 · Abstract To test the ability of geochemical surfaces in serpentinizing hydrothermal systems to catalyze reactions from which metabolism arose, we investigated H 2 ‐dependent CO 2 reduction toward metabolic intermediates …
• Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model
  2024 · AI 驱动科学发现 · Catalysis involves complex reactions with dynamic changes in catalyst morphology, challenging the capabilities of traditional Density Functional Theory (DFT) methods. To address this, we present the Catalytic Large Atomi…
• Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model
  2024 · AI 驱动科学发现 · Catalysis involves complex reactions with dynamic changes in catalyst morphology, challenging the capabilities of traditional Density Functional Theory (DFT) methods. To address this, we present the Catalytic Large Atomi…
• One Iron for Two Iron Sites in a Metal–Organic Framework Toward Simultaneous N2−H2 Activation under Mild Conditions
  2024 · 地外矿物 · Abstract Iron‐based catalysts play an important role in the ammonia industry. As one of the most abundant iron minerals, Fe3O4 containing FeII and FeIII sites is widely distributed in the earth's crust and even on exopla…
• Progress in reaction mechanisms and catalyst development of carbon dioxide methanation
  2024 · 碳中和与 CCUS · The overuse of fossil fuels has created a dual challenge for humanity, namely energy and environmental concerns. Excessive carbon emissions have resulted in a range of global climate issues. It’s of great practical signi…
• Low‐coordination Nanocrystalline Copper‐based Catalysts through Theory‐guided Electrochemical Restructuring for Selective CO 2 Reduction to Ethylene
  2024 · 碳中和与 CCUS · Abstract Revealing the dynamic reconstruction process and tailoring advanced copper (Cu) catalysts is of paramount significance for promoting the conversion of CO 2 into ethylene (C 2 H 4 ), paving the way for carbon neu…
• Dynamic Reconstruction of Yttrium Oxide‐Stabilized Cobalt‐Loaded Carbon‐Based Catalysts During Thermal Ammonia Decomposition
  2024 · 碳中和与 CCUS · Abstract Hydrogen production from the decomposition of ammonia is considered an effective approach for addressing challenges associated with hydrogen storage and transportation. However, their relatively high energy cons…
• Molecular Engineering of Porous Fe‐N‐C Catalyst with Sulfur Incorporation for Boosting CO2 Reduction and Zn‐CO2 Battery
  2024 · 碳中和与 CCUS · Abstract Transition metal‐nitrogen‐carbon (M‐N‐C) catalysts have emerged as promising candidates for electrocatalytic CO2 reduction reaction (CO2RR) due to their uniform active sites and high atomic utilization rate. How…
• Controllable Microwave Heating for Energy‐Efficient and Universal Synthesis of Atomically Dispersed Metals on Nitrogen‐Doped Carbon Nanofibers
  2024 · 碳中和与 CCUS · Abstract Carbon‐supported single‐atom catalysts (SACs) have shown great potential in electrocatalysis, whereas traditional synthesis methods typically involve energy‐intensive carbonization processes and unfavorable atom…
• Coupling Photocatalytic Hydrogen Production with Key Oxidation Reactions
  2024 · 碳中和与 CCUS · Abstract Hydrogen represents a clean and sustainable energy source with wide applications in fuel cells and hydrogen energy storage systems. Photocatalytic strategies emerge as a green and promising solution for hydrogen…

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