Iron: From Basic Chemistry to Modern C-H Bond Functionalization Catalysts

IntechOpen eBooks, Год журнала: 2025, Номер unknown

Опубликована: Март 18, 2025

Iron (Fe) is a first-row transition metal that offers several advantages, including low cost, Earth abundance, and environmental safety. These benefits are particularly significant compared to other metals from the second-row beyond. Unlike precious such as palladium platinum, iron readily available, accessible, affordable, in toxicity, recyclable. This chapter aims provide an overview of importance various aspects life highlight impact catalysis. It begins by examining occurrence nature its environment human health. The then discusses compounds, focusing on their uses applications chemistry general organic synthesis particular. includes role compounds catalysts reagents synthetic transformations, electrophilic aromatic substitution reactions, cross-coupling cycloaddition oxidation reduction chemistries. also developments iron-catalyzed C∙H bond functionalization, inspired biological systems. continues covering photocatalyzed functionalization. highlights artificial intelligence machine learning catalyst design, which could be applied Given green features catalysis, represented recyclability, concludes with catalysis preservation environment.

Язык: Английский

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Data science and material informatics in physical metallurgy and material science: An overview of milestones and limitations

Results in Materials, Год журнала: 2023, Номер 19, С. 100455 - 100455

Опубликована: Сен. 1, 2023

Data science and material informatics are gaining traction in alloy design. This is due to increasing infrastructure, computational capabilities established open-source composition-structure-property databases increasingly becoming available. Additionally, the popularization of data techniques drive reduce overall life-cycle cost by ∼60% have necessitated increased use technique. Alloy design a multi-optimization problem hence Edisonian approach no more viable from cost, labour, time-to-market perspectives. Although, there been successful application design, drawbacks. review provides critical assessment limitations associated with materials discovery property characterization. Among these false positives, over – underestimation properties, lack experimental validate simulated results, state-of-the-art facilities most developing countries uncertainty modelling. The implications areas for future research directions highlighted.

Язык: Английский

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Interpretable machine learning for stability and electronic structure prediction of Janus III–VI van der Waals heterostructures

Materials Genome Engineering Advances, Год журнала: 2024, Номер unknown

Опубликована: Дек. 4, 2024

Abstract Machine learning (ML) techniques have made enormous progress in the field of materials science. However, many conventional ML algorithms operate as “black‐boxes”, lacking transparency revealing explicit relationships between material features and target properties. To address this, development interpretable models is essential to drive further advancements AI‐driven discovery. In this study, we present an framework that combines traditional machine with symbolic regression, using Janus III–VI vdW heterostructures a case study. This approach enables fast accurate predictions stability electronic structure. Our results demonstrate prediction accuracy classification model for stability, based on formation energy, reaches 0.960. On other hand, R 2 , MAE, RMSE value regression structure prediction, band gap, achieves 0.927, 0.113, 0.141 testing set, respectively. Additionally, identify universal descriptor comprising five simple parameters reveals underlying physical candidate their gaps. not only delivers high gap but also provides insight into

Язык: Английский

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Harnessing machine learning for high-entropy alloy catalysis: a focus on adsorption energy prediction

npj Computational Materials, Год журнала: 2025, Номер 11(1)

Опубликована: Апрель 4, 2025

Язык: Английский

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Thermal stability and phase separation of nanoporous high-entropy alloys containing 23 elements

Journal of Alloys and Compounds, Год журнала: 2023, Номер 968, С. 172056 - 172056

Опубликована: Сен. 7, 2023

Язык: Английский

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Screening Ir-Free Trimetallic Alloys with Consideration of Metal Electronegativity and Oxophilicity toward Ammonia Electrooxidation

ACS Catalysis, Год журнала: 2024, Номер 14(21), С. 15965 - 15975

Опубликована: Окт. 14, 2024

Ir-contained alloys represent the state-of-the-art ammonia oxidation reaction (AOR) electrocatalysts for direct fuel cells, but they are greatly impeded by their high cost. Here, we rationally design and synthesize Ir-free trimetallic with consideration of metal electronegativity oxophilicity that govern reactivity alloy surface. By introducing a (i.e., Pd) an like Ir oxophilic metals Mn, Fe, Co, or Ni) into Pt, have screened high-performance electrocatalyst system. Among others, Pt3PdNi was experimentally selected as optimal AOR electrocatalyst, showing onset potential ∼0.45 V versus reversible hydrogen electrode, lower than those Pt3Pd, Pt3RuNi controls much closer to commercial PtIr/C. Further carbon support selection has resulted in deposited onto carboxyl-functionalized black displaying highest peak current density 252.9 A gPt–1. Density functional theory calculations further demonstrated PdNi atoms Pt decrease energy barrier electrochemical dehydrogenation *NH2 *NH, resulting enhanced catalytic activity AOR. Moreover, hydrazine electrooxidation experiments indicate NH3 adsorption activation before N–N dimerization is kinetically sluggish.

Язык: Английский

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Effects of solutes on thermodynamic properties of (TMZrU)C (TM = Ta, Y) medium-entropy carbides: a first-principles study

Journal of Materials Informatics, Год журнала: 2023, Номер 3(3)

Опубликована: Авг. 21, 2023

High entropy carbide ceramics have garnered significant interest as a novel class of ultra-high temperature and superhard metallic materials. In the present work, comparative investigation was conducted for first time on stability, mechanical, thermodynamic properties two medium carbides (MECs), (TaZrU)C (YZrU)C, using high-throughput first-principles calculations. Additionally, data from groups IV V transition metal monocarbides were employed comparison. The temperature-dependent properties, including bulk modulus (B), constant volume/constant pressure heat capacity (Cv/Cp), Gibbs free energy, volume, entropy, thermal conductivity, evaluated Debye-Gruneisen model. results demonstrate that (YZrU)C exhibit similar trends in their with displaying slightly superior performance rises. This work provides valuable insights into design innovative high fuels, holding implications advancement MEC ceramic fuels advanced nuclear power systems propulsion systems.

Язык: Английский

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The short-range ordering and atomic segregation in various phases of high-entropy alloy during the solidification process

Materials & Design, Год журнала: 2023, Номер 234, С. 112290 - 112290

Опубликована: Авг. 29, 2023

High-entropy alloys (HEAs) are highly regarded as promising industrial materials for their unique properties, which largely determined by short-range ordering (SRO) and atomic segregation. However, the lack of knowledge on segmentation SRO during solidification process has hindered design synthesis HEAs. Herein, we conducted molecular dynamics simulations combined with Mont Carlo calculations FeCoNiCuAl HEA to investigate segregation process. Our findings reveal that BCC phase exhibit stronger competitiveness homogeneous crystallization. The driven enthalpy mixing unlike pairs, resulting in an energetically favorable configuration structure distribution. In solidified system, Al-Fe pairs favored while Co-Ni dominate FCC phase. Cu tends segregate at edge without forming intermetallic compounds other elements. Furthermore, optimized distribution 700 K 500 not energy-favorable 300 K, indicating occur throughout crystallization These hold significant implications preparation HEAs desirable structures properties.

Язык: Английский

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High-Entropy Alloy Catalysts toward Multi-Functionality: Synthesis, Application, and Material Discovery

MATERIALS TRANSACTIONS, Год журнала: 2023, Номер 64(10), С. 2386 - 2393

Опубликована: Фев. 9, 2023

High-entropy alloy (HEA) catalysts have attracted tremendous research interest owing to their versatile performances in various applications. However, on HEA remains the early stages of exploration, and fabrication process, element selection, application remain difficult. Herein, we summarize current literature from viewpoint facile synthesis routes, tunable morphologies, attractive applications, material discoveries related machine learning high-throughput experiments. Finally, perspectives concepts are presented design desired multifunctionality catalysts.

Язык: Английский

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Accelerated Discovery of (TiZrHf)_x(NbTa)_1‐x High‐Entropy Alloys with Superior Thermal Stability and a New Crystallization Mechanism

Advanced Materials, Год журнала: 2024, Номер 36(31)

Опубликована: Июнь 5, 2024

Nanocrystalline (nc) metals are generally strong yet thermally unstable, rendering them difficult to process and unsuitable for use, particularly at elevated temperatures. Nc multicomponent high-entropy alloys (HEAs) found offer enhanced thermal stability but only in a few empirically discovered systems out of vast compositional space. In response, this work develops combinatorial strategy accelerate the discovery nc-(TiZrHf)

Язык: Английский

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