Accelerating the Exploration of High‐Entropy Alloys: Synergistic Effects of Integrating Computational Simulation and Experiments DOI Creative Commons
Deyu Jiang, Yuhua Li,

Liqiang Wang

et al.

Small Structures, Journal Year: 2024, Volume and Issue: 5(10)

Published: June 30, 2024

High‐entropy alloys (HEAs) are novel materials composed of multiple elements with nearly equal concentrations and they exhibit exceptional properties such as high strength, ductility, thermal stability, corrosion resistance. However, the intricate diverse structures HEAs pose significant challenges to understanding predicting their behavior at different length scales. This review summarizes recent advances in computational simulations experiments structure‐property relationships nano/micro Various methods first‐principles calculations, molecular dynamics simulations, phase diagram finite element discussed for revealing atomic/chemical crystal structures, defect formation migration, diffusion transition, stress‐strain distribution, deformation behavior, thermodynamic HEAs. Emphasis is placed on synergistic effects terms validation complementarity provide insights into underlying mechanisms evolutionary rules Additionally, current future directions experimental studies identified, including accuracy, efficiency, scalability methods, integration multiscale multiphysics models, exploration practical applications

Language: Английский

High-entropy oxides for energy-related electrocatalysis DOI Creative Commons
Han Cai, Peikun Zhang, Bowen Li

et al.

Materials Today Catalysis, Journal Year: 2024, Volume and Issue: 4, P. 100039 - 100039

Published: Jan. 17, 2024

Electrocatalysis plays a crucial role in the conversion and storage of renewable energy, offering significant potential for addressing energy crisis environmental concerns. High-entropy oxides (HEOs), class emerging functional materials, have gained increasing attention electrocatalysis due to their stable crystal structure, exceptional geometric compatibility, unique electronic balance factors, abundant active sites. In this comprehensive review, we present recent advancements utilizing HEOs as catalysts various energy-based electrocatalytic reactions. We begin with an overview that includes definitions, fundamental properties, theoretical investigations. Subsequently, describe different synthetic methods while highlighting two newly-developed techniques. Furthermore, extensively discuss developments HEO-based electrocatalysts diverse structures such rock-salt-type, rutile-type, spinel-type, perovskite-type, other specially-structured HEOs. Special emphasis is placed on designed strategies aimed at enhancing performance exploring correlations between structure/ composition performance. Finally, provide concluding remarks along perspectives future opportunities exciting field.

Language: Английский

Citations

19
Precise Regulation of In Situ Exsolution Components of Nanoparticles for Constructing Active Interfaces toward Carbon Dioxide Reduction DOI
Yao Luo, Chang Xu,

Jietao Wang

et al.

ACS Nano, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 2, 2025

Metal nanocatalysts supported on oxide scaffolds have been widely used in energy storage and conversion reactions. So far, the main research is still focused growth, density, size, activity enhancement of exsolved nanoparticles (NPs). However, lack precise regulation type composition NPs elements under reduction conditions has restricted architectural development situ exsolution systems. Herein, we propose a strategy to attain regulated distribution transition metals (Cu, Ni, Fe) Sr2Fe1.2Ni0.2Cu0.2Mo0.4O6–δ medium-entropy perovskite oxides by varying oxygen partial pressure (pO2) gradient mixture. At 800 °C, unitary Cu, binary Cu–Ni, ternary Cu–Ni–Fe are as pO2 decreases from high low. Combining experimental theoretical simulations, further corroborate that solid electrolysis cells with alloy clusters at CNF@SFO interface exhibit superior CO2 electrolytic performance. Our results provide tailored strategies for nanostructures nanointerfaces studying metal systems, including fuel electrode materials.

Language: Английский

Citations

7
Entropy engineering activation of UiO-66 for boosting catalytic transfer hydrogenation DOI Creative Commons
Mingwei Ma,

E. S. D. Chen,

Huijuan Yue

et al.

Nature Communications, Journal Year: 2025, Volume and Issue: 16(1)

Published: Jan. 3, 2025

High-entropy metal-organic frameworks (HE-MOFs) hold promise as versatile materials, yet current rare examples are confined to low-valence elements in the fourth period, constraining their design and optimization for diverse applications. Here, a novel high-entropy, defect-rich small-sized (32 nm) UiO-66 (ZrHfCeSnTi HE-UiO-66) has been synthesized first time, leveraging increased configurational entropy achieve high tolerance doping with metal ions. The lattice distortion of HE-UiO-66 induces exposure nodes create coordination unsaturated sites concentration 322.4 μmol/g, which increases abundance Lewis acid-base sites, thereby achieving significant improvement performance catalytic transfer hydrogenation (CTH) reaction. Systematic investigation manifests that special electronic structure enhances interaction bonding substrate molecules reduces energy barrier hydrogen process. Our approach offers new strategy constructing MOFs. offer potential but existing largely limited restricting various defect-rich, framework enhance hydrogenation.

Language: Английский

Citations

4
Chemical Synthesis, Characterization, and Properties of Multi‐Element Nanoparticles DOI
Kohei Kusada, Megumi Mukoyoshi, Dongshuang Wu

et al.

Angewandte Chemie International Edition, Journal Year: 2022, Volume and Issue: 61(48)

Published: Sept. 14, 2022

Abstract Multi‐element nanoparticles (NPs) consisting of five or more elements have been increasingly studied in the past years. Their emergence is taking materials science one step further because they exhibit superior properties to those conventional NPs a range respects, including catalysis. This Review focuses on recent progress multi‐element regarding synthesis, especially with regard chemical characterization, and properties. We begin brief introduction an overview their synthesis methods. Then, we present representative examples alloy ceramic NPs, oxide prepared by syntheses. intends provide useful insights into methods that are used synthesize includes discussion possibilities arising from use new functional materials.

Language: Английский

Citations

39
Room-Temperature Ferromagnetism in Mn-Doped ZnO Nanoparticles Synthesized by the Sol–Gel Method DOI Creative Commons

Sidra Kanwal,

Muhammad Tahir Khan, Vineet Tirth

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(31), P. 28749 - 28757

Published: July 26, 2023

In the current work, pure ZnO and Mn-doped nanoparticles were synthesized by sol-gel autocombustion method. Structural analysis phase determination done X-ray diffraction, a hexagonal wurtzite structure was exhibited with disparate microstructures for all samples. Mn2+ ions well composed, as evidenced fluctuation of lattice parameters, dislocation density, strain. Crystallite size decreases from 38.42 to 27.54 nm increasing doping concentration. Field emission scanning electron microscopy results shows combination evenly distributed spherical-like hexagon-like structures. Fourier transform infrared spectra revealed that when Mn content increased, absorption bands red-shifted. The drop in energy band gap 3.25 eV 2.99 Zn0.96Mn0.04O predicted ultraviolet-visible spectra. This red shift can be explained sp-d exchange interaction between electrons localized d Mn. A study magnetic properties change diamagnetic attribute room-temperature ferromagnetic doped study, ferromagnetism achieved nanoparticles, which serve desirable option practical applications future.

Language: Английский

Citations

33
High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations DOI Creative Commons
Wenyi Huo, Shiqi Wang, F. J. Domínguez-Gutiérrez

et al.

Materials Research Letters, Journal Year: 2023, Volume and Issue: 11(9), P. 713 - 732

Published: June 26, 2023

High-entropy materials, for both complexity in structure and superiority performance, have been widely confirmed to be one possible kind of advanced electrocatalyst. Significant efforts dedicated modeling the atomic-level details high-entropy catalysts improve viability bottom-up design electrocatalysts. In this review, first, we survey developments various methods that are based on density functional theory. We review progress theory simulations emulating different Then, advancements materials electrocatalytic applications. Finally, present prospects field.Abbreviations: HEMs: materials; CCMs: compositionally complex DFT: theory; LDA: local approximation; GGA: generalized gradient VASP: Vienna Ab initio simulation package; ECP: effective core potential; PAW: projector-augmented wave VCA: virtual crystal CPA: coherent potential SQS: special quasi-random structures; SSOS: small set ordered SLAE: similar atomic environment; HEAs: alloys; FCC: face-centered cubic; BCC: body-centered HCP: hexagonal close-packed; ORR: oxygen reduction reaction; OER: oxide evolution HER: hydrogen RDS: rate-limiting step; AEM: adsorbate mechanism; LOM: lattice oxidation HEOs: oxides; OVs: vacancies; PDOS: projected densities states; ADR: ammonia decomposition NRR: nitrogen CO2RR: CO2 TMDC: transition metal dichalcogenide; TM: metal; AOR: alcohol GOR: glycerol UOR: urea HEI: intermetallic.

Language: Английский

Citations

31
Evaluation and Failure Mechanism of High‐Temperature Microwave Absorption for Heterogeneous Phase Enhanced High‐Entropy Transition Metal Oxides DOI

Guohao Dai,

Xiao You,

Ruixiang Deng

et al.

Advanced Functional Materials, Journal Year: 2023, Volume and Issue: 34(3)

Published: Oct. 16, 2023

Abstract Herein, magnetic and conductive heterogeneous nickel‐matrix alloy is in situ constructed the high‐entropy transition metal oxide matrix using a reductive circumstance, to form high‐temperature resistant microwave absorbers. The ohmic, dielectric polarization loss are enhanced synergistically, prompting improvement of capacity optimization impedance matching feature. composites achieve over 90% absorption whole Ku band with thickness just 1.55 mm at room temperature. Moreover, high temperature measured keeps stable till 500 °C. In characterizations employed investigate evolution processes failure mechanisms. As elevates, there three distinct stages. absorber goes through minor chemical reactions, consequent elimination loss, rapid increase electroconductivity. These behaviors culminate mismatch, finally worsening its performance elevated temperatures. proposed evaluation process reveals how above irreversible reversible affect absorption, providing an effective theoretical basis for design

Language: Английский

Citations

24
Generative learning facilitated discovery of high-entropy ceramic dielectrics for capacitive energy storage DOI Creative Commons
Wei Li, Zhonghui Shen,

Run‐Lin Liu

et al.

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: June 10, 2024

Abstract Dielectric capacitors offer great potential for advanced electronics due to their high power densities, but energy density still needs be further improved. High-entropy strategy has emerged as an effective method improving storage performance, however, discovering new high-entropy systems within a high-dimensional composition space is daunting challenge traditional trial-and-error experiments. Here, based on phase-field simulations and limited experimental data, we propose generative learning approach accelerate the discovery of dielectrics in practically infinite exploration over 10 11 combinations. By encoding-decoding latent regularities facilitate data sampling forward inference, employ inverse design screen out most promising combinations via ranking strategy. Through only 5 sets targeted experiments, successfully obtain Bi(Mg 0.5 Ti )O 3 -based dielectric film with significantly improved 156 J cm −3 at electric field 5104 kV −1 , surpassing pristine by more than eight-fold. This work introduces innovative avenue designing drastically reduced cycles, which could also extended expedite other multicomponent material desired properties.

Language: Английский

Citations

16
Development of noble metal-free electrocatalysts towards acidic water oxidation: From fundamental understanding to state-of-the-art catalysts DOI Creative Commons

Jing Ni,

Zhaoping Shi, Yibo Wang

et al.

eScience, Journal Year: 2024, Volume and Issue: unknown, P. 100295 - 100295

Published: July 1, 2024

The development of low-cost and efficient electrocatalysts for oxygen evolution reaction (OER) in acid electrolytes is critical to the widespread implementation proton electrolyte membrane water electrolyzers (PEMWE) towards carbon neutralization. Noble metal Ir- Ru-based materials are state-of-the-art catalysts but still suffer from prohibitive price scarcity. In this context, a variety noble metal-free have been developed decrease cost PEMWE. review, we first summarize activity expression mechanism stability issues non-precious catalysts, highlighting origins performance degradation possible mitigation strategies. Then, systematically review several recently focusing on design rationale structure-performance relation. Finally, prospects non-noble prospected, with potential challenges practical applications presented.

Language: Английский

Citations

16
In Situ Exsolution of Quaternary Alloy Nanoparticles for CO2‐CO Mutual Conversion Using Reversible Solid Oxide Cells DOI
Yao Luo, Dong Zhang, Tong Liu

et al.

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: 34(40)

Published: April 25, 2024

Abstract Reversible solid oxide cell is a promising energy storage and conversion device for CO 2 ‐CO mutual conversion, with simplified configuration performance stability. One key technical challenge the lack of catalytically active carbon‐tolerant fuel electrodes. The other one still kinetics mechanism redox stability interface. Herein, findings electrode composed Sr Fe 1.0 Co 0.2 Ni Cu Mo 0.4 O 6‐δ medium‐entropy perovskite matrix decorated in situ exsolved Fe‐Co‐Ni‐Cu quaternary alloy nanoparticles (QA@SFO) are reported. Under reducing atmosphere, exsolution accompanied by structural transformation from double to layered perovskite, forming an interface structure where strongly pinned substrate abundant oxygen vacancies. Electrochemically, highly sites provided QA@SFO greatly enhance exhibit outstanding durability over 300 h at 1.3 V 800 °C. Moreover, first‐principles calculations ab initio molecular dynamics simulations atomic scale further elucidate impressive electrocatalytic activity reveal that activity, strong binding parent improves interfacial

Language: Английский

Citations

15