Computational experiments of metal corrosion studies: A review

Materials Today Chemistry, Journal Year: 2024, Volume and Issue: 37, P. 101986 - 101986

Published: March 12, 2024

This review article underscores the critical role of Density Functional Theory (DFT) in prediction corrosion defect structures based on specific chemical compositions. By integrating DFT with Molecular Dynamics (MD) simulations, we gain a more nuanced understanding processes. The further explores how advanced computational approaches, encompassing calculations, MD and innovative application Machine Learning (ML) Artificial Intelligence (AI), are revolutionizing studies. These technologies enhance our ability to comprehend predict progression depth across various environments. ML AI algorithms particularly noted for their capacity identify complex patterns, thereby enabling development accurate predictive models behavior. As resources continue evolve, leveraging high-performance computing has become pivotal simulating larger systems achieving detailed insights. convergence quantum mechanics, molecular dynamics, artificial intelligence marks promising frontier experiments research, offering profound implications maintenance strategies protection infrastructure.

Language: Английский

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Fe-Triggered Mn-mullite oxides for Efficient Low-Temperature Reduction of Nitrogen Oxides: Insights into the structure-activity relationship

Applied Catalysis B Environment and Energy, Journal Year: 2025, Volume and Issue: unknown, P. 125028 - 125028

Published: Jan. 1, 2025

Language: Английский

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Tuning the Micro-coordination Environment of Al in Dealumination Y Zeolite to Enhance Electron Transfer at the Cu–Mn Oxides Interface for Highly Efficient Catalytic Ozonation of Toluene at Low Temperatures

Environmental Science & Technology, Journal Year: 2022, Volume and Issue: 56(22), P. 15449 - 15459

Published: Oct. 18, 2022

The development of stable, highly active, and inexpensive catalysts for the ozone catalytic oxidation volatile organic compounds (VOCs) is challenging but great significance. Herein, micro-coordination environment Al in commercial Y zeolite was regulated by a specific dealumination method then dealuminated used as support Cu-Mn oxides. optimized catalyst Cu-Mn/DY exhibited excellent performance with around 95% toluene removal at 30 °C. Besides, delivered satisfactory stability both high-humidity conditions long-term reactions, which attributed to more active oxygen vacancies acidic sites, especially strong Lewis acid sites newly formed catalyst. decrease electron cloud density aluminum species enhanced transfer interface between Moreover, extra-framework octahedrally coordinated promoted electronic metal-support interaction (EMSI). Compared single Mn catalysts, incorporation Cu component changed degradation pathway toluene. Benzoic acid, intermediate oxidation, can directly ring-open on Cu-doped rather than being further oxidized other byproducts, increased rate reaction. This work provides new insight theoretical guidance into rational design efficient ozonation VOCs.

Language: Английский

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Innovative catalysts for the selective catalytic reduction of NOx with H2: A systematic review

Fuel, Journal Year: 2023, Volume and Issue: 355, P. 129364 - 129364

Published: Aug. 15, 2023

Language: Английский

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The impact of catalyst structure and morphology on the catalytic performance in NH3-SCR reaction: A review

Fuel, Journal Year: 2023, Volume and Issue: 361, P. 130541 - 130541

Published: Dec. 20, 2023

Language: Английский

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Hydrazine-driven cation valence regulation and defect engineering in CeVO4 for highly efficient reduction of organic dyes and heavy metal pollutants in the dark

Journal of environmental chemical engineering, Journal Year: 2023, Volume and Issue: 12(1), P. 111831 - 111831

Published: Dec. 28, 2023

Language: Английский

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Recent advances in core-shell structured catalysts for low-temperature NH3-SCR of NOx

Chemosphere, Journal Year: 2023, Volume and Issue: 333, P. 138942 - 138942

Published: May 15, 2023

Language: Английский

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A facile MnSO4 surface coated NiMnFeOx catalyst with enhanced SO2 resistance for SCR reaction: A dual-protection mechanism

Applied Catalysis B Environment and Energy, Journal Year: 2023, Volume and Issue: 342, P. 123441 - 123441

Published: Oct. 28, 2023

The SO2 resistance under low-temperature conditions remains a pivotal challenge in the industrial application of NH3-SCR catalysts. This work develops facile and effective strategy constructing surface MnSO4 coating layer on catalysts combination with Ni doping, which significantly boosts stability conventional MnFeOx catalyst. Advanced characterizations including Synchrotron XAS analysis coupled density functional theory (DFT) calculations, were utilized to further elucidate underlying mechanism. findings corroborate that remarkable surface-coated NiMnFeOx catalyst originates from dual-protection doping effectively restricts diffusion within catalyst, thereby confining sulfation Subsequently, provides protection inhibiting adsorption safeguarding active metal poisoning. Importantly, this can be implemented without any alterations preparation process, making it applicable existing commercial catalysts, thus having outstanding potential.

Language: Английский

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Research status and outlook of molecular sieve NH3-SCR catalysts

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 554, P. 113846 - 113846

Published: Jan. 17, 2024

Language: Английский

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One-step reductive amination of 5-hydroxymethylfurfural to 2,5-bis(aminomethyl)furan over a core–shell structured catalyst

Journal of Catalysis, Journal Year: 2024, Volume and Issue: 429, P. 115291 - 115291

Published: Jan. 1, 2024

Language: Английский

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