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

Different Metal–Air Batteries as Range Extenders for the Electric Vehicle Market: A Comparative Study DOI Creative Commons
Yasmin Shabeer, Seyed Saeed Madani, Satyam Panchal

et al.

Batteries, Journal Year: 2025, Volume and Issue: 11(1), P. 35 - 35

Published: Jan. 20, 2025

Metal–air batteries represent a category of energy storage system that leverages the reaction between metal and oxygen from atmosphere to produce electricity. These batteries, known for their high density, have attracted considerable attention as potential solutions extending range electric vehicles. Understanding capabilities limitations metal-air extenders is crucial advancing vehicle technology, these could offer additional needed overcome current limitations. This review paper provides detailed overview various battery technologies, delving into design, functionality, inherent challenges. By analyzing key theoretical practical parameters, study highlights how factors influence overall performance. Additionally, addresses critical cost considerations, particularly relationship driving range, uncovering significant trade-offs involved in adopting batteries. Through an examination nearly all existing this sheds light on serve effective extenders, thereby facilitating transition cleaner, more sustainable transportation landscape.

Language: Английский

Citations

3

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

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