Machine Learning‐Assisted Property Prediction of Solid‐State Electrolyte

Advanced Energy Materials, Journal Year: 2024, Volume and Issue: 14(20)

Published: Feb. 14, 2024

Abstract Machine learning (ML) exhibits substantial potential for predicting the properties of solid‐state electrolytes (SSEs). By integrating experimental or/and simulation data within ML frameworks, discovery and development advanced SSEs can be accelerated, ultimately facilitating their application in high‐end energy storage systems. This review commences with an introduction to background SSEs, including explicit definition, comprehensive classification, intrinsic physical/chemical properties, underlying mechanisms governing conductivity, challenges, future developments. An in‐depth explanation methodology is also elucidated. Subsequently, key factors that influence performance are summarized, thermal expansion, modulus, diffusivity, ionic reaction energy, migration barrier, band gap, activation energy. Finally, it offered perspectives on design prerequisites upcoming generations focusing real‐time property prediction, multi‐property optimization, multiscale modeling, transfer learning, automation high‐throughput experimentation, synergistic optimization full battery, all which crucial accelerating progress SSEs. aims guide novel SSE materials practical realization efficient reliable technologies.

Language: Английский

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Unlocking the potential of hydrogen evolution: Advancements in 3D nanostructured electrocatalysts supported on nickel foam

Applied Catalysis B Environment and Energy, Journal Year: 2024, Volume and Issue: 355, P. 124197 - 124197

Published: May 12, 2024

Language: Английский

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Tailoring Zirconia Supported Intermetallic Platinum Alloy via Reactive Metal‐Support Interactions for High‐Performing Fuel Cells

Angewandte Chemie International Edition, Journal Year: 2024, Volume and Issue: 63(26)

Published: April 18, 2024

Abstract Developing efficient and anti‐corrosive oxygen reduction reaction (ORR) catalysts is of great importance for the applications proton exchange membrane fuel cells (PEMFCs). Herein, we report a novel approach to prepare metal oxides supported intermetallic Pt alloy nanoparticles (NPs) via reactive metal‐support interaction (RMSI) as ORR catalysts, using Ni‐doped cubic ZrO 2 (Ni/ZrO ) L1 0 −PtNi NPs proof concept. Benefiting from Ni migration during RMSI, vacancy concentrations in support are increased, leading an electron enrichment Pt. The optimal −PtNi−Ni/ZrO −RMSI catalyst achieves remarkably low mass activity (MA) loss (17.8 %) after 400,000 accelerated durability test cycles half‐cell exceptional PEMFC performance (MA=0.76 A mg −1 at 0.9 V, peak power density=1.52/0.92 W cm −2 H −O /−air, 18.4 % MA decay 30,000 cycles), representing best reported Pt‐based without carbon supports. Density functional theory (DFT) calculations reveal that requires lower energetic barrier than (direct loading), which ascribed decreased Bader charge transfer between *OH, improved stability compared −PtNi−C can be contributed increased adhesion energy formation within PtNi alloy.

Language: Английский

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Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study

Chinese Chemical Letters, Journal Year: 2024, Volume and Issue: unknown, P. 109720 - 109720

Published: March 1, 2024

Language: Английский

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Surface Phosphorus Grafting of Ti₃C₂T_x MXene as an Interface Charge “Bridge” for Efficient Electrocatalytic Hydrogen Evolution in All-pH Media

Chemistry of Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 4, 2024

The interface electronic structure of heterogeneous catalysts can be modulated by changing the surface coordination configuration, which is crucial to their catalytic activity. Herein, a phosphorus-grafted Ti3C2Tx MXene platform anchored with an MoS2 nanoflake heterojunction electrocatalyst was assembled through simple phosphorus-hydrothermal method. An charge "bridge" has been created grafting uniform P atoms coordinated O (P-Ti3C2Tx), resulting in charge-transfer channel between P-Ti3C2Tx and MoS2. Based on ultrafast transient absorption spectroscopy, fastest electron-transfer kinetics from (1.7 ps) slowest electron–hole recombination speed (28 were obtained over MoS2@P-Ti3C2Tx than those MoS2@O-Ti3C2Tx MoS2@OP-Ti3C2Tx. Benefiting lower carrier transport activation energy, exhibited stirring electrocatalytic activity toward hydrogen evolution all-pH media, delivered three low overpotentials 48.6, 63.2, 70.5 mV at 10 mA cm–2 alkaline, acid, neutral respectively. Grafting atomic scale create proposes new strategy design efficient pH-universal electrocatalyst.

Language: Английский

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High‐Entropy Oxychalcogenide for Hydrogen Spillover Enhanced Hydrogen Evolution Reaction in Proton and Anion Exchange Membrane Water Electrolyzers

Small, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 29, 2025

Abstract The hydrogen spillover phenomenon provides an expeditious reaction pathway via transfer from a strong H adsorption site to weak site, enabling cost‐efficient evolution (HER) analogous platinum with moderate energy. Here, high‐entropy oxychalcogenide (HEOC) comprising Co, Ni, Mo, W, O, Se, and Te is prepared by two‐step electrochemical deposition for spillover‐enhanced HER in acidic alkaline water electrolysis. anodic–cathodic reversal current enables the co‐deposition of cations aliovalent anions, facilitating glass structure multiple active sites spillover. HEOC exhibits low overpotentials 52 57 mV obtain density 10 mA cm −2 media, respectively, long‐term stability 500 h. analytical approaches elucidate toward Mo/W−O both acid HERs. Meanwhile, other act as or dissociation‐derived hydroxide sites, showing accommodable behavior media. practically high 1 A at cell voltages 1.78 1.89 V 100 h proton anion exchange membrane electrolyzers, respectively.

Language: Английский

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Catalyst design for efficient water splitting: A comprehensive review of challenges and opportunities

Fuel, Journal Year: 2025, Volume and Issue: 392, P. 134954 - 134954

Published: March 6, 2025

Language: Английский

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Theoretical Calculation Assisted by Machine Learning Accelerate Optimal Electrocatalyst Finding for Hydrogen Evolution Reaction

ChemElectroChem, Journal Year: 2024, Volume and Issue: 11(13)

Published: April 11, 2024

Abstract Electrocatalytic hydrogen evolution reaction (HER) is a promising strategy to solve and mitigate the coming energy shortage global environmental pollution. Searching for efficient electrocatalysts HER remains challenging through traditional trial‐and‐error methods from numerous potential material candidates. Theoretical high throughput calculation assisted by machine learning possible method screen excellent effectively. This will pave way high‐efficiency low‐price electrocatalyst findings. In this review, we comprehensively introduce workflow standard models reduction reactions. mainly illustrates how used in catalyst filtration descriptor exploration. Subsequently, several applications, including surface electrocatalysts, two‐dimensional (2D) single/dual atom using electrocatalytic HER, are highlighted introduced. Finally, corresponding challenge perspective reactions concluded. We hope critical review can provide comprehensive understanding of design guide future theoretical experimental investigation

Language: Английский

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Strongly tribocatalytic dye degradation of high-entropy powder through harvesting friction

Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: 1005, P. 176023 - 176023

Published: Aug. 14, 2024

Language: Английский

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Study of magnetism and electrocatalytic properties in perovskite DyCrO3

Journal of Alloys and Compounds, Journal Year: 2025, Volume and Issue: unknown, P. 178934 - 178934

Published: Jan. 1, 2025

Language: Английский

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