Molecular dynamics study of catalytic H 2 /O 2 recombination on Pd, Pt, Cu, Ag, and Au nanoclusters using the universal neural network potential

Chemical Science 2026 Open access

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Authors: Yusuke TATEISHI, L Botha, A.E. Kozhukhova, Manabu Sugimoto, K. Aika, Dmitri Bessarabov
DOI: 10.1039/d5sc04712a
Cited by: 2
References: 61

Abstract

The H 2 /O 2 catalytic recombination reaction, essential for safely utilizing hydrogen energy, was simulated rapidly and accurately using MD simulation with ‘universal neural network potential’ (UNNP).

Fields of Study & Subjects

Machine Learning in Materials Science Electrocatalysts for Energy Conversion Advanced Chemical Physics Studies

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
11
Pages
5542–5553
Publication date
1 January 2026
Language
EN