Molecular dynamics study of catalytic H₂/O₂ recombination on Pd, Pt, Cu, Ag, and Au nanoclusters using the universal neural network potential.

ABSTRACT: The H₂/O₂ catalytic recombination reaction, essential for safely utilizing hydrogen energy, was simulated rapidly and accurately using the molecular dynamics (MD) simulation with a machine-learning potential known as the 'universal neural network potential' (UNNP). The catalytic activities of Pd, Pt, Cu, Ag, and Au nanoclusters were systematically investigated under a 100 bar H₂/O₂ atmosphere at 500 K. This approach enables the investigation of the entirely dynamic catalytic reaction, rather than assembling a static configuration at 0 K. Throughout the simulation, the ability to catalyze H₂O formation on the Pt surface was successfully reproduced, aligning with previous experimental findings. The simulations have revealed characteristi

SUBMITTER: Tateishi Y 

PROVIDER: S-EPMC12829473 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature