Machine learning aided design of high performance copper-based sulfide photocathodes DOI

Yuxi Cao,

Keng Shen,

Yuanfei Li

et al.

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

Published: Jan. 1, 2024

With the help of machine learning algorithms, we developed software that can predict performance copper-based sulfide photocathodes and this system shows excellent accuracy up to 96%.

Language: Английский

From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design DOI
Jorge Benavides-Hernández, Franck Dumeignil

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(15), P. 11749 - 11779

Published: July 24, 2024

This review paper delves into synergistic integration of artificial intelligence (AI) and machine learning (ML) with high-throughput experimentation (HTE) in the field heterogeneous catalysis, presenting a broad spectrum contemporary methodologies innovations. We methodically segmented text three core areas: catalyst characterization, data-driven exploitation, discovery. In characterization part, we outline current prospective techniques used for HTE how AI-driven strategies can streamline or automate their analysis. The exploitation part is divided themes, strategies, that offer flexibility either modular application creation customized solutions. exploration present applications enable areas outside experimentally tested chemical space, incorporating section on computational methods identifying new prospects. concludes by addressing limitations within suggesting possible avenues future research.

Language: Английский

Citations

26
Homogenic Boundary Effect Boosted Oxygen Evolution Reaction in α/β‐NiMoO4 for Rechargeable Aqueous Zn‐Air Battery DOI

Jinli Zhu,

Qianyang Zhou,

Linchuan Wang

et al.

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

Published: April 9, 2024

Abstract Rechargeable Zn‐air batteries (ZAB) represent a promising avenue for sustainable energy storage, boasting high density, cost‐effectiveness, scalability, and environmental friendliness. However, the sluggish redox kinetics limited cycle life of bifunctional oxygen evolution/reduction (OER/ORR) electrocatalysts impede further practical development ZABs. In this study, homogenic boundary effect within α/β‐NiMoO 4 is introduced as superior electrocatalyst ZAB. Through in situ poikilothermic X‐ray diffraction, absorption spectroscopy, theoretical investigations, active Ni atoms exhibit more effective electron transfer at due to unveiled. Furthermore, presence vacancies lattice distortions these boundaries significantly reduces thermodynamic barrier OER mere 0.46 V. Consequently, demonstrates remarkably low overpotential 270 mV 10 mA cm −2 bottlenecked OER, along with prolonged durability (150 h) specific capacity (745 mAh g −1 5 ) This study underscores efficacy effects enhancing electrocatalytic activities, offering great promise advancement systems.

Language: Английский

Citations

10
Recent advances of carbon fiber-based self-supported electrocatalysts in oxygen electrocatalysis DOI
Han Jinyu, Nanping Deng,

Hao Chi

et al.

Journal of Energy Chemistry, Journal Year: 2024, Volume and Issue: 98, P. 334 - 363

Published: July 6, 2024

Language: Английский

Citations

8
Directly predicting N2 electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features DOI
Yaqin Zhang, Yuhang Wang, Ninggui Ma

et al.

Journal of Energy Chemistry, Journal Year: 2024, Volume and Issue: 97, P. 139 - 148

Published: June 5, 2024

Language: Английский

Citations

7
Recent Advances in Revealing the Electrocatalytic Mechanism for Hydrogen Energy Conversion System DOI

Mingxin Cai,

Yiran Zhang,

Peilei He

et al.

Small, Journal Year: 2024, Volume and Issue: 20(45)

Published: July 29, 2024

In light of the intensifying global energy crisis and mounting demand for environmental protection, it is vital importance to develop advanced hydrogen conversion systems. Electrolysis cells production fuel cell devices utilization are indispensable in conversion. As one electrolysis cells, water splitting involves two electrochemical reactions, evolution reaction oxygen reaction. And reduction coupled with oxidation reaction, represent core electrocatalytic reactions devices. However, inherent complexity lack a clear understanding structure-performance relationship these have posed significant challenges advancement research this field. work, recent development revealing mechanism systems reviewed, including situ characterization theoretical calculation. First, working principles applications operando measurements unveiling systematically introduced. Then application calculations design catalysts investigation discussed. Furthermore, opportunities also summarized discussed paving

Language: Английский

Citations

6
Enhanced learning loop framework accelerates screening of bimetallic catalysts with high oxygen reduction properties in different coordination environments DOI

Pei Song,

Zepeng Jia,

Sen Lu

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 73, P. 305 - 315

Published: June 11, 2024

Language: Английский

Citations

4
Spontaneous charge redistribution with diverse nucleophilic and electrophilic sites in NiTe/Mo6Te8 for urea-assisted water electrolysis DOI

Chun Yin,

Shuli Wang, Fulin Yang

et al.

Journal of Energy Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

Citations

0
Accelerating hydrogen evolution catalyst discovery via data-driven strategy for high-performance single-atom catalysts embedded in h-BN DOI
Hwanyeol Park, Dae‐Myeong Geum, Ho Jun Kim

et al.

Journal of Energy Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Language: Английский

Citations

0
Multi-Scale Computational Insights into SinH2n+1 Adsorption in SiH4/H2/Ar Plasma Environments DOI
Hwanyeol Park, Ho Jun Kim

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106574 - 106574

Published: May 1, 2025

Language: Английский

Citations

0
High‐Throughput Design of 2D Coating Materials for the Corrosion Protection of Copper DOI Open Access
Zhongheng Fu, Zheng‐Yang Gu, Dominik Legut

et al.

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 28, 2025

Abstract 2D coating materials represent a promising class of corrosion protection technologies for copper. The high‐throughput screening methodology, focusing on specific properties, is promisingly expected to expedite the design and development materials. Herein, key features materials, including thermodynamic stability, electronic insulation, strong internal chemical bonds, weak interfacial adhesion, resistance corrosive medium adsorption, are identified based mechanistic analysis established An automated workflow formulated, encompassing heterostructure modeling, adsorption site selection, lattice deformation assessments, facilitate derivation physical properties pertinent applications. Among 13 exhibiting adhesion Cl, nine fluorides, suggesting their substantial potential Furthermore, from an extensive pool 15733 monolayer 11184 bilayer three (IrSCl, IrSF, TiNF) four (PdF‐1, PdF‐2, PdF‐3, SiF‐2) filtered out These findings not only present candidates but also contribute valuable theoretical perspectives, guiding rational with targeted properties.

Language: Английский

Citations

0