Mechanistic Investigation of Methanol Aqueous-Phase Reforming via Water Dissociation over Pt and Pt–Mn Catalysts: A Density Functional Theory Insight

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 2, 2025

Language: Английский

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Application of Machine Learning Interatomic Potentials in Heterogeneous Catalysis

Published: Jan. 1, 2025

Language: Английский

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Applications of machine learning in surfaces and interfaces

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

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Application of machine learning interatomic potentials in heterogeneous catalysis

Journal of Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 116202 - 116202

Published: May 1, 2025

Language: Английский

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