Designing Nanoporous Non-noble High Entropy Alloys as Efficient Catalysts for the Hydrogen Evolution Reaction DOI
Lixin Chen, Zhiwen Chen, Xue Yao

et al.

Energy & Fuels, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 7, 2025

Hydrogen represents a promising clean energy; however, the application of hydrogen energy is limited by prohibitively expensive commercial Pt/C catalyst for evolution reaction (HER). In this work, we designed non-noble high entropy alloy (HEA) catalysts FeCoNiCuMo with diversified active centers, which have an excellent catalytic performance HER. Density functional theory calculations indicate that Fe, Co, and Ni sites strong adsorption H* could facilitate water splitting, while Cu Mo weak promote formation H2. As proof concept, synthesized nanoporous (NP) ball milling dealloying to further increase resulting in onset potential 0 V vs reversible electrode (RHE) overpotential 68 mV at −10 mA cm–2, are even comparable catalyst. Our work highlights great NP HEA HER accelerates industrial energy.

Language: Английский

High-entropy alloys in electrocatalysis: from fundamentals to applications DOI
Jin‐Tao Ren, Lei Chen, Haoyu Wang

et al.

Chemical Society Reviews, Journal Year: 2023, Volume and Issue: 52(23), P. 8319 - 8373

Published: Jan. 1, 2023

In this review, we provide a comprehensive summary of recent advances in the synthesis strategies, design principles, and characterization technologies high entropy alloys, their applications various electrocatalytic conversion reactions.

Language: Английский

Citations

165
A Review on Engineering Transition Metal Compound Catalysts to Accelerate the Redox Kinetics of Sulfur Cathodes for Lithium–Sulfur Batteries DOI Creative Commons
Liping Chen,

Guiqiang Cao,

Yong Li

et al.

Nano-Micro Letters, Journal Year: 2024, Volume and Issue: 16(1)

Published: Jan. 29, 2024

Abstract Engineering transition metal compounds (TMCs) catalysts with excellent adsorption-catalytic ability has been one of the most effective strategies to accelerate redox kinetics sulfur cathodes. Herein, this review focuses on engineering TMCs by cation doping/anion doping/dual doping, bimetallic/bi-anionic TMCs, and TMCs-based heterostructure composites. It is obvious that introducing cations/anions or constructing can boost capacity regulating electronic structure including energy band, d / p -band center, electron filling, valence state. Moreover, doped/dual-ionic are adjusted inducing ions different electronegativity, ion radius, resulting in redistribution, bonds reconstruction, induced vacancies due interaction changed crystal such as lattice spacing distortion. Different from aforementioned two strategies, heterostructures constructed types Fermi levels, which causes built-in electric field electrons transfer through interface, induces redistribution arranged local atoms regulate structure. Additionally, lacking studies three comprehensively for improving catalytic performance pointed out. believed guide design advanced boosting lithium batteries.

Language: Английский

Citations

47
Electronic Structure Design of Transition Metal-Based Catalysts for Electrochemical Carbon Dioxide Reduction DOI Creative Commons
Liang Guo, Jingwen Zhou, Fu Liu

et al.

ACS Nano, Journal Year: 2024, Volume and Issue: 18(14), P. 9823 - 9851

Published: March 28, 2024

With the increasingly serious greenhouse effect, electrochemical carbon dioxide reduction reaction (CO2RR) has garnered widespread attention as it is capable of leveraging renewable energy to convert CO2 into value-added chemicals and fuels. However, performance CO2RR can hardly meet expectations because diverse intermediates complicated processes, necessitating exploitation highly efficient catalysts. In recent years, with advanced characterization technologies theoretical simulations, exploration catalytic mechanisms gradually deepened electronic structure catalysts their interactions intermediates, which serve a bridge facilitate deeper comprehension structure-performance relationships. Transition metal-based (TMCs), extensively applied in CO2RR, demonstrate substantial potential for further modulation, given abundance d electrons. Herein, we discuss representative feasible strategies modulate catalysts, including doping, vacancy, alloying, heterostructure, strain, phase engineering. These approaches profoundly alter inherent properties TMCs interaction thereby greatly affecting rate pathway CO2RR. It believed that rational design modulation fundamentally provide viable directions development toward conversion many other small molecules.

Language: Английский

Citations

34
High-entropy alloy electrocatalysts go to (sub-)nanoscale DOI Creative Commons
Menggang Li,

Fangxu Lin,

Shipeng Zhang

et al.

Science Advances, Journal Year: 2024, Volume and Issue: 10(23)

Published: June 5, 2024

Alloying has proven power to upgrade metallic electrocatalysts, while the traditional alloys encounter limitation for optimizing electronic structures of surface sites in a continuous manner. High-entropy (HEAs) overcome this by manageably tuning adsorption/desorption energies reaction intermediates. Recently, marriage nanotechnology and HEAs made considerable progresses renewable energy technologies, showing two important trends size diminishment multidimensionality. This review is dedicated summarizing recent advances that are rationally designed electrocatalysis. We first explain advantages as electrocatalysts from three aspects: high entropy, nanometer, multidimension. Then, several structural regulation methods proposed promote electrocatalysis HEAs, involving thermodynamically nonequilibrium synthesis, regulating (sub-)nanosize anisotropic morphologies, well engineering atomic ordering. The general relationship between electrocatalytic properties further discussed. Finally, we outline remaining challenges field, aiming inspire more sophisticated HEA-based nanocatalysts.

Language: Английский

Citations

21
Screening of Cu-Mn-Ni-Zn high-entropy alloy catalysts for CO2 reduction reaction by machine-learning-accelerated density functional theory DOI
Meena Rittiruam,

Pisit Khamloet,

Annop Ektarawong

et al.

Applied Surface Science, Journal Year: 2024, Volume and Issue: 652, P. 159297 - 159297

Published: Jan. 7, 2024

Language: Английский

Citations

18
Machine learning for CO2 capture and conversion: A review DOI Creative Commons
Sung Eun Jerng, Yang Jeong Park, Ju Li

et al.

Energy and AI, Journal Year: 2024, Volume and Issue: 16, P. 100361 - 100361

Published: March 30, 2024

Coupled electrochemical systems for the direct capture and conversion of CO2 have garnered significant attention owing to their potential enhance energy- cost-efficiency by circumventing amine regeneration step. However, optimizing coupled system is more challenging than handling separated because its complexity, caused incorporation solvent heterogeneous catalysts. Nevertheless, deployment machine learning can be immensely beneficial, reducing both time cost ability simulate describe complex with numerous parameters involved. In this review, we summarized techniques employed in development solvents such as ionic liquids, well To optimize a system, these two separately developed will need combined via future.

Language: Английский

Citations

16
Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies DOI Creative Commons

Sarah M. Stratton,

Shengjie Zhang,

M. M. Montemore

et al.

Surface Science Reports, Journal Year: 2023, Volume and Issue: 78(3), P. 100597 - 100597

Published: May 5, 2023

Volcano plots and scaling relations are commonly used to design catalysts understand catalytic behavior. These a useful tool due their robust simple analysis of catalysis; however, that follow the volcano plot paradigm have an inherent limit performance. Scaling Brønsted-Evans-Polanyi (BEP) relations, which linear correlations in reaction energetics, force tradeoffs when optimizing catalysts, leads this on Therefore, materials strategies not limited by high interest, is focus Report. We first give overview relations. Deviations from causes discussed more detail. Finally, do rely reviewed.

Language: Английский

Citations

33
MatGPT: A Vane of Materials Informatics from Past, Present, to Future DOI
Zhilong Wang, An Chen, Kehao Tao

et al.

Advanced Materials, Journal Year: 2023, Volume and Issue: 36(6)

Published: Oct. 10, 2023

Abstract Combining materials science, artificial intelligence (AI), physical chemistry, and other disciplines, informatics is continuously accelerating the vigorous development of new materials. The emergence “GPT (Generative Pre‐trained Transformer) AI” shows that scientific research field has entered era intelligent civilization with “data” as basic factor “algorithm + computing power” core productivity. continuous innovation AI will impact cognitive laws methods, reconstruct knowledge wisdom system. This leads to think more about informatics. Here, a comprehensive discussion models infrastructures provided, advances in discovery design are reviewed. With rise paradigms triggered by “AI for Science”, vane informatics: “MatGPT”, proposed technical path planning from aspects data, descriptors, generative models, pretraining directed collaborative training, experimental robots, well efforts preparations needed develop generation informatics, carried out. Finally, challenges constraints faced discussed, order achieve digital, intelligent, automated construction joint interdisciplinary scientists.

Language: Английский

Citations

31
The Synergistic Effect between Metal and Sulfur Vacancy to Boost CO2 Reduction Efficiency: A Study on Descriptor Transferability and Activity Prediction DOI Creative Commons
Qin Zhu,

Yating Gu,

Xinzhu Wang

et al.

JACS Au, Journal Year: 2024, Volume and Issue: 4(1), P. 125 - 138

Published: Jan. 10, 2024

Both metal center active sites and vacancies can influence the catalytic activity of a catalyst. A quantitative model to describe synergistic effect between centers is highly desired. Herein, we proposed machine learning evaluate index, PSyn, which learned from possible pathways for CH4 production CO2 reduction reaction (CO2RR) on 26 metal-anchored MoS2 with without sulfur vacancy. The data set consists 1556 intermediate structures MoS2, are used training. 2028 literature, comprising both single site dual sites, external test. XGBoost 3 features, including electronegativity, d-shell valence electrons metal, distance vacancy, exhibited satisfactory prediction accuracy limiting potential. Fe@Sv-MoS2 Os@MoS2 predicted be promising CO2RR catalysts high stability, low potential, selectivity against hydrogen evolution reactions (HER). Based some easily accessible descriptors, transferability achieved porous materials 2D in predicting energy change nitrogen (NRR). Such predictive also applied predict other oxygen tungsten vacancy systems.

Language: Английский

Citations

14
Toward High CO Selectivity and Oxidation Resistance Solid Oxide Electrolysis Cell with High-Entropy Alloy DOI
Jun Tong, Na Ni, Baowen Zhou

et al.

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(5), P. 2897 - 2907

Published: Feb. 9, 2024

Ni-based cermet materials still persist as pronounced challenges for electrocatalysts in solid oxide electrolysis cells (SOECs), due to their insufficient CO2 catalytic efficiency and inferior resistance oxidation. In this paper, a (Fe,Co,Ni,Cu,Mo) quinary high-entropy alloy is explored an alternative cathode material, offering enhanced performance the co-electrolysis of H2O renewable syngas production. comparison traditional nickel-based cathodes, assembled SOEC employing as-designed exhibits remarkable increase conversion capacity significantly oxidation resistance. addition, current density increases by 18%, stability test more than 110 h reveals no degradation. Moreover, can be maintained up 40 even without any protective gas. Morphological spectroscopic analyses, coupled with functional theory (DFT) calculations, elucidate that effect facilitates surface electron redistribution, which turn contributes measurable activity reducing energy barrier activation. Notably, superior primarily originates from situ-formed spinel phase under conditions. This study demonstrates satisfying alloys SOEC, validating high application potential field.

Language: Английский

Citations

14