Understanding Surface/Interface‐Induced Chemical and Physical Properties at Atomic Level by First Principles Investigations DOI
Jingyu Yang, Jinbo Pan, Shixuan Du

et al.

Wiley Interdisciplinary Reviews Computational Molecular Science, Journal Year: 2025, Volume and Issue: 15(3)

Published: May 1, 2025

ABSTRACT The scientific trajectory in contemporary materials research has transitioned toward surface and interface engineering as critical determinants of functional performance, facilitating atomic‐level precision modulating physical chemical properties for advanced applications spanning device architectures, catalytic systems, electrochemical technologies. However, persistent challenges atomic‐scale characterization the resource‐intensive nature empirical optimization necessitate systematic implementation first‐principles calculations to elucidate fundamental mechanisms underlying experimental observations enable rational design surface/interface modifications. This review examines three advancements ab initio interfacial engineering: (1) revealing mechanism selective assembly activation phenomena on surfaces, (2) theoretical predictions strategies, (3) developing material databases with ionic/van der Waals components. We further address computational while proposing quantum‐mechanical methods next‐gen customized properties.

Language: Английский

Applications of machine learning in surfaces and interfaces DOI Open Access
Shaofeng Xu, Jing‐Yuan Wu, Ying Guo

et al.

Chemical Physics Reviews, Journal Year: 2025, Volume and Issue: 6(1)

Published: March 1, 2025

Surfaces and interfaces play key roles in chemical material science. Understanding physical processes at complex surfaces is a challenging task. Machine learning provides powerful tool to help analyze accelerate simulations. This comprehensive review affords an overview of the applications machine study systems materials. We categorize into following broad categories: solid–solid interface, solid–liquid liquid–liquid surface solid, liquid, three-phase interfaces. High-throughput screening, combined first-principles calculations, force field accelerated molecular dynamics simulations are used rational design such as all-solid-state batteries, solar cells, heterogeneous catalysis. detailed information on for

Language: Английский

Citations

1
Experimental study on the ignition and combustion of aluminium–lithium alloy particles in oxidizing atmospheres DOI

Jun Su,

Jianxin Hu,

Linsong Gao

et al.

Fuel, Journal Year: 2024, Volume and Issue: 386, P. 134222 - 134222

Published: Dec. 30, 2024

Language: Английский

Citations

3
Development of Machine Learning Potentials for Ce-Ti and Ce-Ta Binary Systems and Studies of the Liquid-Solid Interfaces DOI

Hongjian Chen,

Jianfeng Cai,

Yunhan Zhang

et al.

Corrosion Science, Journal Year: 2025, Volume and Issue: unknown, P. 112766 - 112766

Published: Feb. 1, 2025

Language: Английский

Citations

0
Understanding Surface/Interface‐Induced Chemical and Physical Properties at Atomic Level by First Principles Investigations DOI
Jingyu Yang, Jinbo Pan, Shixuan Du

et al.

Wiley Interdisciplinary Reviews Computational Molecular Science, Journal Year: 2025, Volume and Issue: 15(3)

Published: May 1, 2025

ABSTRACT The scientific trajectory in contemporary materials research has transitioned toward surface and interface engineering as critical determinants of functional performance, facilitating atomic‐level precision modulating physical chemical properties for advanced applications spanning device architectures, catalytic systems, electrochemical technologies. However, persistent challenges atomic‐scale characterization the resource‐intensive nature empirical optimization necessitate systematic implementation first‐principles calculations to elucidate fundamental mechanisms underlying experimental observations enable rational design surface/interface modifications. This review examines three advancements ab initio interfacial engineering: (1) revealing mechanism selective assembly activation phenomena on surfaces, (2) theoretical predictions strategies, (3) developing material databases with ionic/van der Waals components. We further address computational while proposing quantum‐mechanical methods next‐gen customized properties.

Language: Английский

Citations

0